methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one

C71H56F9N5O7 — CID 160749528

IUPACmethyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
SMILESCOC(=O)c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-c2ccc(C)nc2)c1.Cc1cc(-c2ccc(C(=O)N3CCC(c4cccnc4)C3)cc2-c2ccc(=O)[nH]c2)cc(C(F)(F)F)c1.Cc1cc(-c2ccc(C(=O)O)cc2-c2ccc(=O)[nH]c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H24F3N3O2.C22H18F3NO2.C20H14F3NO3/c1-18-11-23(13-24(12-18)29(30,31)32)25-6-4-19(14-26(25)21-5-7-27(36)34-16-21)28(37)35-10-8-22(17-35)20-3-2-9-33-15-20;1-13-8-17(10-18(9-13)22(23,24)25)19-7-6-15(21(27)28-3)11-20(19)16-5-4-14(2)26-12-16;1-11-6-14(8-15(7-11)20(21,22)23)16-4-2-12(19(26)27)9-17(16)13-3-5-18(25)24-10-13/h2-7,9,11-16,22H,8,10,17H2,1H3,(H,34,36);4-12H,1-3H3;2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyRWQCPGOCYBXHFY-UHFFFAOYSA-N
MW1262.24 g/mol
LogP16.63
Rot. Bonds10

About methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one

methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one (PubChem CID 160749528) has the molecular formula C71H56F9N5O7 and a molecular weight of 1262.24 g/mol. Its IUPAC name is methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Namemethyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
PubChem CID160749528
Molecular FormulaC71H56F9N5O7
Molecular Weight1262.24 g/mol
Exact Mass1261.40
IUPAC Namemethyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
SMILESCOC(=O)c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-c2ccc(C)nc2)c1.Cc1cc(-c2ccc(C(=O)N3CCC(c4cccnc4)C3)cc2-c2ccc(=O)[nH]c2)cc(C(F)(F)F)c1.Cc1cc(-c2ccc(C(=O)O)cc2-c2ccc(=O)[nH]c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H24F3N3O2.C22H18F3NO2.C20H14F3NO3/c1-18-11-23(13-24(12-18)29(30,31)32)25-6-4-19(14-26(25)21-5-7-27(36)34-16-21)28(37)35-10-8-22(17-35)20-3-2-9-33-15-20;1-13-8-17(10-18(9-13)22(23,24)25)19-7-6-15(21(27)28-3)11-20(19)16-5-4-14(2)26-12-16;1-11-6-14(8-15(7-11)20(21,22)23)16-4-2-12(19(26)27)9-17(16)13-3-5-18(25)24-10-13/h2-7,9,11-16,22H,8,10,17H2,1H3,(H,34,36);4-12H,1-3H3;2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyRWQCPGOCYBXHFY-UHFFFAOYSA-N
XLogP16.63
TPSA175.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001262.24
LogP ≤ 516.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one with MolForge

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Related Compounds

3-(hydroxymethyl)-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 9850843
(S)-4-(2-(2-(2-(3,5-dimethylphenyl)-5-(2-(2-fluoro-6-(trifluoromethyl)phenyl)acetyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl)propylamino)ethyl)benzoic acid
CID 44432657
4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 162674857
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389231
(S)-4'-((5-((1-(1-((benzyloxy)carbonyl)piperidin-4-yl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 54669705
US9828369, Example 5
CID 118917168
US9828369, Example 2
CID 118928821
Ethyl 5-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butylcarbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
CID 44532837
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
US10568876, Example 135
CID 118917890

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
The IUPAC name of methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one (CID 160749528) is methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
The canonical SMILES for methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one is COC(=O)c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-c2ccc(C)nc2)c1.Cc1cc(-c2ccc(C(=O)N3CCC(c4cccnc4)C3)cc2-c2ccc(=O)[nH]c2)cc(C(F)(F)F)c1.Cc1cc(-c2ccc(C(=O)O)cc2-c2ccc(=O)[nH]c2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
The InChIKey is RWQCPGOCYBXHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2.C22H18F3NO2.C20H14F3NO3/c1-18-11-23(13-24(12-18)29(30,31)32)25-6-4-19(14-26(25)21-5-7-27(36)34-16-21)28(37)35-10-8-22(17-35)20-3-2-9-33-15-20;1-13-8-17(10-18(9-13)22(23,24)25)19-7-6-15(21(27)28-3)11-20(19)16-5-4-14(2)26-12-16;1-11-6-14(8-15(7-11)20(21,22)23)16-4-2-12(19(26)27)9-17(16)13-3-5-18(25)24-10-13/h2-7,9,11-16,22H,8,10,17H2,1H3,(H,34,36);4-12H,1-3H3;2-10H,1H3,(H,24,25)(H,26,27).
What are the key properties of methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one?
methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one has a molecular weight of 1262.24 g/mol, XLogP of 16.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 160749528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).