5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid

C17H13ClF3NO3 — CID 141007949

IUPAC5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H13ClF3NO3/c18-12-6-7-14(13(9-12)16(24)25)22-15(23)8-3-10-1-4-11(5-2-10)17(19,20)21/h1-2,4-7,9H,3,8H2,(H,22,23)(H,24,25)
InChIKeyNWQMYHKLEJTLJL-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.63
Rot. Bonds5

About 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid

5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid (PubChem CID 141007949) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
PubChem CID141007949
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H13ClF3NO3/c18-12-6-7-14(13(9-12)16(24)25)22-15(23)8-3-10-1-4-11(5-2-10)17(19,20)21/h1-2,4-7,9H,3,8H2,(H,22,23)(H,24,25)
InChIKeyNWQMYHKLEJTLJL-UHFFFAOYSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
CID 146620024
2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid
CID 170855688
5-chloro-2-[3-(4-methylphenyl)propanoylamino]benzamide
CID 75417297
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
CID 141008006
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
5-fluoro-2-(3-pyridin-4-ylpropanoylamino)benzoic acid
CID 114289592
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid (CID 141007949) is 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is NWQMYHKLEJTLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-12-6-7-14(13(9-12)16(24)25)22-15(23)8-3-10-1-4-11(5-2-10)17(19,20)21/h1-2,4-7,9H,3,8H2,(H,22,23)(H,24,25).
What are the key properties of 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 371.74 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 141007949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).