tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride

C66H100ClF3N6O7 — CID 157223947

IUPACtert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
SMILESC.C.C.CC(C)(C)OC(=O)N1CCCC(CNc2ccccc2F)C1.CCC(=O)Cl.CCC(=O)N(CC1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1F.CCC(=O)N(CC1CCCN(CCc2ccccc2)C1)c1ccccc1F
InChIInChI=1S/C23H29FN2O.C20H29FN2O3.C17H25FN2O2.C3H5ClO.3CH4/c1-2-23(27)26(22-13-7-6-12-21(22)24)18-20-11-8-15-25(17-20)16-14-19-9-4-3-5-10-19;1-5-18(24)23(17-11-7-6-10-16(17)21)14-15-9-8-12-22(13-15)19(25)26-20(2,3)4;1-17(2,3)22-16(21)20-10-6-7-13(12-20)11-19-15-9-5-4-8-14(15)18;1-2-3(4)5;;;/h3-7,9-10,12-13,20H,2,8,11,14-18H2,1H3;6-7,10-11,15H,5,8-9,12-14H2,1-4H3;4-5,8-9,13,19H,6-7,10-12H2,1-3H3;2H2,1H3;3*1H4
InChIKeyATHYAPAQLNQCPI-UHFFFAOYSA-N
MW1182.01 g/mol
LogP15.69
Rot. Bonds15

About tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride

tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride (PubChem CID 157223947) has the molecular formula C66H100ClF3N6O7 and a molecular weight of 1182.01 g/mol. Its IUPAC name is tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride.

Molecular Properties

Compound Nametert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
PubChem CID157223947
Molecular FormulaC66H100ClF3N6O7
Molecular Weight1182.01 g/mol
Exact Mass1180.73
IUPAC Nametert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
SMILESC.C.C.CC(C)(C)OC(=O)N1CCCC(CNc2ccccc2F)C1.CCC(=O)Cl.CCC(=O)N(CC1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1F.CCC(=O)N(CC1CCCN(CCc2ccccc2)C1)c1ccccc1F
InChIInChI=1S/C23H29FN2O.C20H29FN2O3.C17H25FN2O2.C3H5ClO.3CH4/c1-2-23(27)26(22-13-7-6-12-21(22)24)18-20-11-8-15-25(17-20)16-14-19-9-4-3-5-10-19;1-5-18(24)23(17-11-7-6-10-16(17)21)14-15-9-8-12-22(13-15)19(25)26-20(2,3)4;1-17(2,3)22-16(21)20-10-6-7-13(12-20)11-19-15-9-5-4-8-14(15)18;1-2-3(4)5;;;/h3-7,9-10,12-13,20H,2,8,11,14-18H2,1H3;6-7,10-11,15H,5,8-9,12-14H2,1-4H3;4-5,8-9,13,19H,6-7,10-12H2,1-3H3;2H2,1H3;3*1H4
InChIKeyATHYAPAQLNQCPI-UHFFFAOYSA-N
XLogP15.69
TPSA132.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.01
LogP ≤ 515.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride with MolForge

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Related Compounds

tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
CID 161345821
tert-butyl 3-(1-anilinoethyl)piperidine-1-carboxylate;tert-butyl 3-(1-hydroxyethyl)piperidine-1-carboxylate;N-phenyl-N-[1-[1-(2-phenylethyl)piperidin-3-yl]ethyl]propanamide;propanoyl chloride
CID 157319807
N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-2-fluoroaniline;N-[[2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]methyl]-N-(2-fluorophenyl)propanamide
CID 159276134
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
dipotassium;2-bromoethylbenzene;tert-butyl 3-[(N-methylsulfonyl-2-phenoxyanilino)methyl]piperidine-1-carboxylate;hydride;oxido formate;N-(2-phenoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]methanesulfonamide
CID 159582215
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate
CID 142167427
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
N-[(1R)-1-phenylethyl]-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 10271032
N-(1-phenylethyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 161150903
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride?
The IUPAC name of tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride (CID 157223947) is tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride.
What is the SMILES notation for tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride?
The canonical SMILES for tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride is C.C.C.CC(C)(C)OC(=O)N1CCCC(CNc2ccccc2F)C1.CCC(=O)Cl.CCC(=O)N(CC1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1F.CCC(=O)N(CC1CCCN(CCc2ccccc2)C1)c1ccccc1F.
What is the InChIKey of tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride?
The InChIKey is ATHYAPAQLNQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O.C20H29FN2O3.C17H25FN2O2.C3H5ClO.3CH4/c1-2-23(27)26(22-13-7-6-12-21(22)24)18-20-11-8-15-25(17-20)16-14-19-9-4-3-5-10-19;1-5-18(24)23(17-11-7-6-10-16(17)21)14-15-9-8-12-22(13-15)19(25)26-20(2,3)4;1-17(2,3)22-16(21)20-10-6-7-13(12-20)11-19-15-9-5-4-8-14(15)18;1-2-3(4)5;;;/h3-7,9-10,12-13,20H,2,8,11,14-18H2,1H3;6-7,10-11,15H,5,8-9,12-14H2,1-4H3;4-5,8-9,13,19H,6-7,10-12H2,1-3H3;2H2,1H3;3*1H4.
What are the key properties of tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride?
tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride has a molecular weight of 1182.01 g/mol, XLogP of 15.69, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride is sourced from PubChem (CID 157223947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).