2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

C23H17F4N3O4 — CID 172617672

IUPAC2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESCNc1ccc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3F)c2C(=O)O)cc1C(N)=O
InChIInChI=1S/C23H17F4N3O4/c1-29-17-7-5-11(9-15(17)20(28)31)13-3-2-4-14(19(13)22(33)34)21(32)30-18-8-6-12(10-16(18)24)23(25,26)27/h2-10,29H,1H3,(H2,28,31)(H,30,32)(H,33,34)
InChIKeySJVKMBVWMARKFR-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.60
Rot. Bonds6

About 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (PubChem CID 172617672) has the molecular formula C23H17F4N3O4 and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
PubChem CID172617672
Molecular FormulaC23H17F4N3O4
Molecular Weight475.40 g/mol
Exact Mass475.12
IUPAC Name2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESCNc1ccc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3F)c2C(=O)O)cc1C(N)=O
InChIInChI=1S/C23H17F4N3O4/c1-29-17-7-5-11(9-15(17)20(28)31)13-3-2-4-14(19(13)22(33)34)21(32)30-18-8-6-12(10-16(18)24)23(25,26)27/h2-10,29H,1H3,(H2,28,31)(H,30,32)(H,33,34)
InChIKeySJVKMBVWMARKFR-UHFFFAOYSA-N
XLogP4.60
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic 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

2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514
2-ethyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-3-sulfanylbenzamide
CID 118035480
methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773934
2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
CID 90691439
2-[(2-methoxybenzoyl)amino]-4-(trifluoromethyl)benzamide
CID 59299610
N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 164621224
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 173180452
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
N-(2-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 60592332
2-(4-aminophenyl)-6-carbamoylbenzoic acid
CID 158760477
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (CID 172617672) is 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is CNc1ccc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3F)c2C(=O)O)cc1C(N)=O.
What is the InChIKey of 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is SJVKMBVWMARKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O4/c1-29-17-7-5-11(9-15(17)20(28)31)13-3-2-4-14(19(13)22(33)34)21(32)30-18-8-6-12(10-16(18)24)23(25,26)27/h2-10,29H,1H3,(H2,28,31)(H,30,32)(H,33,34).
What are the key properties of 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 475.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamoyl-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 172617672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).