tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid

C66H58F9N7O6 — CID 161015198

IUPACtert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)CC1.O=C(NC1CCNCC1)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12.O=C(O)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H28F3N3O3.C22H20F3N3O.C17H10F3NO2/c1-26(2,3)36-25(35)33-14-12-20(13-15-33)31-24(34)21-9-5-6-17-10-11-22(32-23(17)21)18-7-4-8-19(16-18)27(28,29)30;23-22(24,25)16-5-1-4-15(13-16)19-8-7-14-3-2-6-18(20(14)28-19)21(29)27-17-9-11-26-12-10-17;18-17(19,20)12-5-1-4-11(9-12)14-8-7-10-3-2-6-13(16(22)23)15(10)21-14/h4-11,16,20H,12-15H2,1-3H3,(H,31,34);1-8,13,17,26H,9-12H2,(H,27,29);1-9H,(H,22,23)
InChIKeyTXPZTOSUXOQUBD-UHFFFAOYSA-N
MW1216.21 g/mol
LogP15.07
Rot. Bonds8

About tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid

tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid (PubChem CID 161015198) has the molecular formula C66H58F9N7O6 and a molecular weight of 1216.21 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid
PubChem CID161015198
Molecular FormulaC66H58F9N7O6
Molecular Weight1216.21 g/mol
Exact Mass1215.43
IUPAC Nametert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)CC1.O=C(NC1CCNCC1)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12.O=C(O)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H28F3N3O3.C22H20F3N3O.C17H10F3NO2/c1-26(2,3)36-25(35)33-14-12-20(13-15-33)31-24(34)21-9-5-6-17-10-11-22(32-23(17)21)18-7-4-8-19(16-18)27(28,29)30;23-22(24,25)16-5-1-4-15(13-16)19-8-7-14-3-2-6-18(20(14)28-19)21(29)27-17-9-11-26-12-10-17;18-17(19,20)12-5-1-4-11(9-12)14-8-7-10-3-2-6-13(16(22)23)15(10)21-14/h4-11,16,20H,12-15H2,1-3H3,(H,31,34);1-8,13,17,26H,9-12H2,(H,27,29);1-9H,(H,22,23)
InChIKeyTXPZTOSUXOQUBD-UHFFFAOYSA-N
XLogP15.07
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.21
LogP ≤ 515.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid with MolForge

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Related Compounds

4-[[4-(Propan-2-ylcarbamoyl)acridin-9-yl]methyl]benzoic acid
CID 134153563
5-[2-[3-[[5-[2-[3-[[2-[(8-Chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 139480143
5-Butyl-3-(cyclohexylmethyl)-9-[1-(2-methylquinoline-3-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 157417673
8-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]quinoline;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl]methanol;N-[[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl]methyl]cyclopentanamine
CID 157561236
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]carbamate;N-[(4-ethylphenyl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxylic acid
CID 157988525
Ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159770956
3-[(1S)-1-aminoethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;1,6-naphthyridine-8-carboxylic acid;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 160357061
2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide
CID 161170951
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-(4-methylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 161178235
[(2R)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;pyridine-3-carboxylic acid
CID 161699949
tert-butyl 4-butylpiperazine-1-carboxylate;tert-butyl 4-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperazine-1-carboxylate;3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 161773154
Tert-butyl 4-[5-carbamoyl-6-[4-[hydroxy(phenyl)methyl]phenyl]-2-pyridinyl]piperidine-1-carboxylate;2-[4-[hydroxy(phenyl)methyl]phenyl]-6-piperidin-4-ylpyridine-3-carboxamide;2-[4-[hydroxy(phenyl)methyl]phenyl]-6-(1-prop-2-enoylpiperidin-4-yl)pyridine-3-carboxamide;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 168425879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid?
The IUPAC name of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid (CID 161015198) is tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid?
The canonical SMILES for tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)CC1.O=C(NC1CCNCC1)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12.O=C(O)c1cccc2ccc(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid?
The InChIKey is TXPZTOSUXOQUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3.C22H20F3N3O.C17H10F3NO2/c1-26(2,3)36-25(35)33-14-12-20(13-15-33)31-24(34)21-9-5-6-17-10-11-22(32-23(17)21)18-7-4-8-19(16-18)27(28,29)30;23-22(24,25)16-5-1-4-15(13-16)19-8-7-14-3-2-6-18(20(14)28-19)21(29)27-17-9-11-26-12-10-17;18-17(19,20)12-5-1-4-11(9-12)14-8-7-10-3-2-6-13(16(22)23)15(10)21-14/h4-11,16,20H,12-15H2,1-3H3,(H,31,34);1-8,13,17,26H,9-12H2,(H,27,29);1-9H,(H,22,23).
What are the key properties of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid?
tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid has a molecular weight of 1216.21 g/mol, XLogP of 15.07, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate;N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide;2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxylic acid is sourced from PubChem (CID 161015198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).