2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid

C26H20ClF4N3O4 — CID 175026429

IUPAC2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)ccc(C(=O)O)c2Cl)C(=O)N1C
InChIInChI=1S/C26H20ClF4N3O4/c1-12-15-4-3-13(24(35)32-10-17-20(30)8-14(28)9-21(17)31)7-22(15)34(26(38)33(12)2)11-18-19(29)6-5-16(23(18)27)25(36)37/h3-9,12H,10-11H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyYKFVDEDCSPHTER-UHFFFAOYSA-N
MW549.91 g/mol
LogP5.66
Rot. Bonds6

About 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid

2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid (PubChem CID 175026429) has the molecular formula C26H20ClF4N3O4 and a molecular weight of 549.91 g/mol. Its IUPAC name is 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
PubChem CID175026429
Molecular FormulaC26H20ClF4N3O4
Molecular Weight549.91 g/mol
Exact Mass549.11
IUPAC Name2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)ccc(C(=O)O)c2Cl)C(=O)N1C
InChIInChI=1S/C26H20ClF4N3O4/c1-12-15-4-3-13(24(35)32-10-17-20(30)8-14(28)9-21(17)31)7-22(15)34(26(38)33(12)2)11-18-19(29)6-5-16(23(18)27)25(36)37/h3-9,12H,10-11H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyYKFVDEDCSPHTER-UHFFFAOYSA-N
XLogP5.66
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-carbamoyl-2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546779
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
(4S)-1-[(3-carbamoyl-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546867
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
(2S)-2-[2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorophenoxy]butanoic acid
CID 146547026
(4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546725
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742
1-[[2-fluoro-6-(2-hydroxyethylamino)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546784
[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate
CID 146546776
1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
CID 146547019
(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502808

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid (CID 175026429) is 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid is CC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)ccc(C(=O)O)c2Cl)C(=O)N1C.
What is the InChIKey of 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid?
The InChIKey is YKFVDEDCSPHTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O4/c1-12-15-4-3-13(24(35)32-10-17-20(30)8-14(28)9-21(17)31)7-22(15)34(26(38)33(12)2)11-18-19(29)6-5-16(23(18)27)25(36)37/h3-9,12H,10-11H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid?
2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid has a molecular weight of 549.91 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 175026429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).