3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid

C48H44F2N8O7 — CID 158157134

IUPAC3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid
SMILESCOc1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(C(=O)O)ccc1-n1cnc(C)c1.Nc1cccn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H21FN4O3.C12H11FN2O.C12H12N2O3/c1-16-13-29(15-26-16)21-10-7-18(12-22(21)32-2)23(30)27-20-4-3-11-28(24(20)31)14-17-5-8-19(25)9-6-17;13-10-5-3-9(4-6-10)8-15-7-1-2-11(14)12(15)16;1-8-6-14(7-13-8)10-4-3-9(12(15)16)5-11(10)17-2/h3-13,15H,14H2,1-2H3,(H,27,30);1-7H,8,14H2;3-7H,1-2H3,(H,15,16)
InChIKeyFVVDOIUOCJQSMZ-UHFFFAOYSA-N
MW882.93 g/mol
LogP7.30
Rot. Bonds11

About 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid

3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid (PubChem CID 158157134) has the molecular formula C48H44F2N8O7 and a molecular weight of 882.93 g/mol. Its IUPAC name is 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid
PubChem CID158157134
Molecular FormulaC48H44F2N8O7
Molecular Weight882.93 g/mol
Exact Mass882.33
IUPAC Name3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid
SMILESCOc1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(C(=O)O)ccc1-n1cnc(C)c1.Nc1cccn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H21FN4O3.C12H11FN2O.C12H12N2O3/c1-16-13-29(15-26-16)21-10-7-18(12-22(21)32-2)23(30)27-20-4-3-11-28(24(20)31)14-17-5-8-19(25)9-6-17;13-10-5-3-9(4-6-10)8-15-7-1-2-11(14)12(15)16;1-8-6-14(7-13-8)10-4-3-9(12(15)16)5-11(10)17-2/h3-13,15H,14H2,1-2H3,(H,27,30);1-7H,8,14H2;3-7H,1-2H3,(H,15,16)
InChIKeyFVVDOIUOCJQSMZ-UHFFFAOYSA-N
XLogP7.30
TPSA190.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.93
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(1H-imidazol-5-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 168288134
3-methoxy-4-(4-methylimidazol-1-yl)-N-[(3-phenylphenyl)methyl]benzamide
CID 52935148
3-methoxy-4-(4-methylimidazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 66791090
[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 70695968
N-(3,3-diphenylpropyl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 72544408
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 70687593
3-methoxy-4-(4-methylimidazol-1-yl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 69917799
3-methoxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-(4-methylimidazol-1-yl)benzamide
CID 69917801
N-(1-benzylpiperidin-3-yl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 69917927
N-benzyl-3-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]piperidine-1-carboxamide
CID 72946477
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
CID 56673827
[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone
CID 72945550

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid (CID 158157134) is 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid is COc1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(C(=O)O)ccc1-n1cnc(C)c1.Nc1cccn(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid?
The InChIKey is FVVDOIUOCJQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3.C12H11FN2O.C12H12N2O3/c1-16-13-29(15-26-16)21-10-7-18(12-22(21)32-2)23(30)27-20-4-3-11-28(24(20)31)14-17-5-8-19(25)9-6-17;13-10-5-3-9(4-6-10)8-15-7-1-2-11(14)12(15)16;1-8-6-14(7-13-8)10-4-3-9(12(15)16)5-11(10)17-2/h3-13,15H,14H2,1-2H3,(H,27,30);1-7H,8,14H2;3-7H,1-2H3,(H,15,16).
What are the key properties of 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid?
3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid has a molecular weight of 882.93 g/mol, XLogP of 7.30, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 158157134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).