3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid

C22H14ClF4NO3 — CID 59219091

IUPAC3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(Cl)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)c1
InChIInChI=1S/C22H14ClF4NO3/c23-18-7-4-13(12-2-1-3-14(8-12)21(30)31)9-15(18)11-28-20(29)17-6-5-16(10-19(17)24)22(25,26)27/h1-10H,11H2,(H,28,29)(H,30,31)
InChIKeyDYQZHROLVVFOJM-UHFFFAOYSA-N
MW451.80 g/mol
LogP5.79
Rot. Bonds5

About 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid

3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid (PubChem CID 59219091) has the molecular formula C22H14ClF4NO3 and a molecular weight of 451.80 g/mol. Its IUPAC name is 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
PubChem CID59219091
Molecular FormulaC22H14ClF4NO3
Molecular Weight451.80 g/mol
Exact Mass451.06
IUPAC Name3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(Cl)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)c1
InChIInChI=1S/C22H14ClF4NO3/c23-18-7-4-13(12-2-1-3-14(8-12)21(30)31)9-15(18)11-28-20(29)17-6-5-16(10-19(17)24)22(25,26)27/h1-10H,11H2,(H,28,29)(H,30,31)
InChIKeyDYQZHROLVVFOJM-UHFFFAOYSA-N
XLogP5.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4'-Chloro-3'-[[[(1-hydroxycycloheptyl)methyl]amino]carbonyl]-[1,1'-biphenyl]-2-carboxylic acid
CID 11531460
4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid
CID 11690372
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346
4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040870
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
4-[[(3-Phenylbenzoyl)amino]methyl]benzoic acid
CID 137653822
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
4-{[(4-Chlorobenzyl)amino]methyl}benzoic acid
CID 4719964
4-[[(2,4-Dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 11948782
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145951938

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid (CID 59219091) is 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(Cl)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)c1.
What is the InChIKey of 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is DYQZHROLVVFOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4NO3/c23-18-7-4-13(12-2-1-3-14(8-12)21(30)31)9-15(18)11-28-20(29)17-6-5-16(10-19(17)24)22(25,26)27/h1-10H,11H2,(H,28,29)(H,30,31).
What are the key properties of 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid?
3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 451.80 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 59219091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).