2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C24H17ClF3NO3 — CID 68553692

IUPAC2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17ClF3NO3/c25-20-9-8-15(11-19(20)14-6-3-7-18(10-14)24(26,27)28)21(30)29-23(22(31)32)12-16-4-1-2-5-17(16)13-23/h1-11H,12-13H2,(H,29,30)(H,31,32)
InChIKeyMKZNIWCIXIWMLE-UHFFFAOYSA-N
MW459.85 g/mol
LogP5.38
Rot. Bonds4

About 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 68553692) has the molecular formula C24H17ClF3NO3 and a molecular weight of 459.85 g/mol. Its IUPAC name is 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID68553692
Molecular FormulaC24H17ClF3NO3
Molecular Weight459.85 g/mol
Exact Mass459.08
IUPAC Name2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17ClF3NO3/c25-20-9-8-15(11-19(20)14-6-3-7-18(10-14)24(26,27)28)21(30)29-23(22(31)32)12-16-4-1-2-5-17(16)13-23/h1-11H,12-13H2,(H,29,30)(H,31,32)
InChIKeyMKZNIWCIXIWMLE-UHFFFAOYSA-N
XLogP5.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.85
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-chloro-3-(3,4-dichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68554442
2-[[4-chloro-3-(2,3,5-trichlorophenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68552345
2-[(3,5-diphenylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553742
1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 123239957
1-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 43329574
2-[[3-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076670
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
4-bromo-1-chloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 173139448
2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076693
1-chloro-4-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 118999324

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 68553692) is 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(Cl)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is MKZNIWCIXIWMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO3/c25-20-9-8-15(11-19(20)14-6-3-7-18(10-14)24(26,27)28)21(30)29-23(22(31)32)12-16-4-1-2-5-17(16)13-23/h1-11H,12-13H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 459.85 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 68553692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).