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

C18H15ClF3NO3 — CID 141007959

IUPAC4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-10(8-11-2-5-13(6-3-11)18(20,21)22)16(24)23-15-9-12(17(25)26)4-7-14(15)19/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyICCJCPBJBDCWCQ-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.87
Rot. Bonds5

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

4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 141007959) has the molecular formula C18H15ClF3NO3 and a molecular weight of 385.77 g/mol. Its IUPAC name is 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
PubChem CID141007959
Molecular FormulaC18H15ClF3NO3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC Name4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C18H15ClF3NO3/c1-10(8-11-2-5-13(6-3-11)18(20,21)22)16(24)23-15-9-12(17(25)26)4-7-14(15)19/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyICCJCPBJBDCWCQ-UHFFFAOYSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
CID 141008075
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-(ethylaminomethyl)phenyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119439213
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
4-chloro-3-[(2-hydroxy-2-phenylacetyl)amino]benzoic acid
CID 43809174
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid (CID 141007959) is 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid is CC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid?
The InChIKey is ICCJCPBJBDCWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3/c1-10(8-11-2-5-13(6-3-11)18(20,21)22)16(24)23-15-9-12(17(25)26)4-7-14(15)19/h2-7,9-10H,8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid?
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 385.77 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 141007959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).