4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid

C28H19ClF4N2O5 — CID 72943567

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid
SMILESCOC1CN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)cn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)C1
InChIInChI=1S/C28H19ClF4N2O5/c1-40-16-11-34(12-16)25(36)14-5-8-18-19(17-7-6-15(27(38)39)9-22(17)30)13-35(23(18)10-14)26(37)24-20(28(31,32)33)3-2-4-21(24)29/h2-10,13,16H,11-12H2,1H3,(H,38,39)
InChIKeyQWGWQRAYHKIEDH-UHFFFAOYSA-N
MW574.91 g/mol
LogP5.98
Rot. Bonds5

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid (PubChem CID 72943567) has the molecular formula C28H19ClF4N2O5 and a molecular weight of 574.91 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid
PubChem CID72943567
Molecular FormulaC28H19ClF4N2O5
Molecular Weight574.91 g/mol
Exact Mass574.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid
SMILESCOC1CN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)cn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)C1
InChIInChI=1S/C28H19ClF4N2O5/c1-40-16-11-34(12-16)25(36)14-5-8-18-19(17-7-6-15(27(38)39)9-22(17)30)13-35(23(18)10-14)26(37)24-20(28(31,32)33)3-2-4-21(24)29/h2-10,13,16H,11-12H2,1H3,(H,38,39)
InChIKeyQWGWQRAYHKIEDH-UHFFFAOYSA-N
XLogP5.98
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.91
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 155549055
3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 71042611
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
CID 72943564
US10196354, Example 2B
CID 73294750
US10196354, Example 36A
CID 73295254
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-2-methyl-1H-indol-3-yl)-3-fluorobenzoic acid
CID 73295936
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indol-3-yl)cyclohex-3-enecarboxylic acid
CID 73388363
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl]benzamide
CID 71788665
2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]acetic acid
CID 21098808
3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carboxylic acid
CID 21098810
3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid
CID 21098830
3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69456222

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid (CID 72943567) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid is COC1CN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)cn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)C1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid?
The InChIKey is QWGWQRAYHKIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF4N2O5/c1-40-16-11-34(12-16)25(36)14-5-8-18-19(17-7-6-15(27(38)39)9-22(17)30)13-35(23(18)10-14)26(37)24-20(28(31,32)33)3-2-4-21(24)29/h2-10,13,16H,11-12H2,1H3,(H,38,39).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid has a molecular weight of 574.91 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)indol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 72943567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).