3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride

C112H123Cl5N12O8 — CID 157230949

IUPAC3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2-c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2Cl)c1.Cc1cc(Cl)cnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccccc1.Cc1cc(Cl)ncc1C(=O)O.O=C(Cl)c1cccnc1Cl
InChIInChI=1S/C29H32ClN3O2.C22H28N2O.C22H22N2O.C16H17ClN2O.C10H15N.C7H6ClNO2.C6H3Cl2NO/c1-19-16-22(30)18-31-25(19)28(35)33-15-9-14-24(26(33)20-10-6-5-7-11-20)27(34)32-23-13-8-12-21(17-23)29(2,3)4;2*1-22(2,3)17-11-7-12-18(15-17)24-21(25)19-13-8-14-23-20(19)16-9-5-4-6-10-16;1-16(2,3)11-6-4-7-12(10-11)19-15(20)13-8-5-9-18-14(13)17;1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-6(8)9-3-5(4)7(10)11;7-5-4(6(8)10)2-1-3-9-5/h5-8,10-13,16-18,24,26H,9,14-15H2,1-4H3,(H,32,34);4-7,9-12,15,19-20,23H,8,13-14H2,1-3H3,(H,24,25);4-15H,1-3H3,(H,24,25);4-10H,1-3H3,(H,19,20);4-7H,11H2,1-3H3;2-3H,1H3,(H,10,11);1-3H/t24-,26-;19-,20-;;;;;/m00...../s1
InChIKeyAUCBABPHXRAYKH-DZXFKFJFSA-N
MW1942.56 g/mol
LogP27.24
Rot. Bonds14

About 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride

3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride (PubChem CID 157230949) has the molecular formula C112H123Cl5N12O8 and a molecular weight of 1942.56 g/mol. Its IUPAC name is 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride.

Molecular Properties

Compound Name3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride
PubChem CID157230949
Molecular FormulaC112H123Cl5N12O8
Molecular Weight1942.56 g/mol
Exact Mass1938.80
IUPAC Name3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2-c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2Cl)c1.Cc1cc(Cl)cnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccccc1.Cc1cc(Cl)ncc1C(=O)O.O=C(Cl)c1cccnc1Cl
InChIInChI=1S/C29H32ClN3O2.C22H28N2O.C22H22N2O.C16H17ClN2O.C10H15N.C7H6ClNO2.C6H3Cl2NO/c1-19-16-22(30)18-31-25(19)28(35)33-15-9-14-24(26(33)20-10-6-5-7-11-20)27(34)32-23-13-8-12-21(17-23)29(2,3)4;2*1-22(2,3)17-11-7-12-18(15-17)24-21(25)19-13-8-14-23-20(19)16-9-5-4-6-10-16;1-16(2,3)11-6-4-7-12(10-11)19-15(20)13-8-5-9-18-14(13)17;1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-6(8)9-3-5(4)7(10)11;7-5-4(6(8)10)2-1-3-9-5/h5-8,10-13,16-18,24,26H,9,14-15H2,1-4H3,(H,32,34);4-7,9-12,15,19-20,23H,8,13-14H2,1-3H3,(H,24,25);4-15H,1-3H3,(H,24,25);4-10H,1-3H3,(H,19,20);4-7H,11H2,1-3H3;2-3H,1H3,(H,10,11);1-3H/t24-,26-;19-,20-;;;;;/m00...../s1
InChIKeyAUCBABPHXRAYKH-DZXFKFJFSA-N
XLogP27.24
TPSA293.58 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001942.56
LogP ≤ 527.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride with MolForge

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Related Compounds

(2R,3S,5R)-2-(4-aminophenyl)-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-5-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-5-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[5-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]phenyl]carbamate;2-chloro-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2-chloro-5-methylpyridine-3-carboxylic acid;cyclopentanone;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
CID 158581820
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(2,2,2-trifluoroethylamino)methyl]pyridine-3-carboxamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160033510
CID 160814943
CID 160814943
tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
CID 163749227
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 139792695
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 139792733
N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-(3-fluorophenyl)-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-(3-fluorophenyl)piperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-(3-fluorophenyl)pyridine-3-carboxamide;2-methylbenzoyl chloride
CID 157848714
aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one
CID 158032906
3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;5-chloro-3-methylpyridine-2-carboxylic acid;2-chloropyridine-3-carbonyl chloride;ethane
CID 158047240
2-N-benzyl-5-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-2,5-dicarboxamide;2-N-tert-butyl-5-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-2,5-dicarboxamide;5-N-(4-chloro-3-pyridin-2-ylphenyl)-2-N-propan-2-ylpyridine-2,5-dicarboxamide;5-N-(4-chloro-3-pyridin-2-ylphenyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,5-dicarboxamide
CID 158160833
bromozinc(1+);3-tert-butylaniline;(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate
CID 158864441
bromozinc(1+);3-tert-butylaniline;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide;(2S,3S)-N-(3-tert-butylphenyl)-2-cyclopentylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-cyclopentylpyridine-3-carboxamide;cyclopentane;2-methylbenzoyl chloride;methyl 2-chloropyridine-3-carboxylate;methyl 2-cyclopentylpyridine-3-carboxylate
CID 158864442

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride?
The IUPAC name of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride (CID 157230949) is 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride.
What is the SMILES notation for 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride?
The canonical SMILES for 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride is CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)[C@H]2CCCN[C@H]2c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2-c2ccccc2)c1.CC(C)(C)c1cccc(NC(=O)c2cccnc2Cl)c1.Cc1cc(Cl)cnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccccc1.Cc1cc(Cl)ncc1C(=O)O.O=C(Cl)c1cccnc1Cl.
What is the InChIKey of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride?
The InChIKey is AUCBABPHXRAYKH-DZXFKFJFSA-N. The full InChI is InChI=1S/C29H32ClN3O2.C22H28N2O.C22H22N2O.C16H17ClN2O.C10H15N.C7H6ClNO2.C6H3Cl2NO/c1-19-16-22(30)18-31-25(19)28(35)33-15-9-14-24(26(33)20-10-6-5-7-11-20)27(34)32-23-13-8-12-21(17-23)29(2,3)4;2*1-22(2,3)17-11-7-12-18(15-17)24-21(25)19-13-8-14-23-20(19)16-9-5-4-6-10-16;1-16(2,3)11-6-4-7-12(10-11)19-15(20)13-8-5-9-18-14(13)17;1-10(2,3)8-5-4-6-9(11)7-8;1-4-2-6(8)9-3-5(4)7(10)11;7-5-4(6(8)10)2-1-3-9-5/h5-8,10-13,16-18,24,26H,9,14-15H2,1-4H3,(H,32,34);4-7,9-12,15,19-20,23H,8,13-14H2,1-3H3,(H,24,25);4-15H,1-3H3,(H,24,25);4-10H,1-3H3,(H,19,20);4-7H,11H2,1-3H3;2-3H,1H3,(H,10,11);1-3H/t24-,26-;19-,20-;;;;;/m00...../s1.
What are the key properties of 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride?
3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride has a molecular weight of 1942.56 g/mol, XLogP of 27.24, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride is sourced from PubChem (CID 157230949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).