1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C39H31Cl2F3N2O4 — CID 159232402

IUPAC1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F.Cc1cn(Cc2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClF3NO2.C19H16ClNO2/c1-12-16(14-7-9-15(21)10-8-14)17(19(26)27)25(18(12)20(22,23)24)11-13-5-3-2-4-6-13;1-13-11-21(12-14-5-3-2-4-6-14)18(19(22)23)17(13)15-7-9-16(20)10-8-15/h2-10H,11H2,1H3,(H,26,27);2-11H,12H2,1H3,(H,22,23)
InChIKeyKTBMSOFYTWHCRF-UHFFFAOYSA-N
MW719.59 g/mol
LogP10.75
Rot. Bonds8

About 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 159232402) has the molecular formula C39H31Cl2F3N2O4 and a molecular weight of 719.59 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID159232402
Molecular FormulaC39H31Cl2F3N2O4
Molecular Weight719.59 g/mol
Exact Mass718.16
IUPAC Name1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F.Cc1cn(Cc2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClF3NO2.C19H16ClNO2/c1-12-16(14-7-9-15(21)10-8-14)17(19(26)27)25(18(12)20(22,23)24)11-13-5-3-2-4-6-13;1-13-11-21(12-14-5-3-2-4-6-14)18(19(22)23)17(13)15-7-9-16(20)10-8-15/h2-10H,11H2,1H3,(H,26,27);2-11H,12H2,1H3,(H,22,23)
InChIKeyKTBMSOFYTWHCRF-UHFFFAOYSA-N
XLogP10.75
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.59
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[2-(4-Chloro-2-fluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
CID 58357265
4-[2-[4-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-1H-pyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxylic acid
CID 58357297
3-(4-Chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid
CID 67480570
1-[(4-Chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 67487817
4-[(4-Chlorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 67487888
1-[[4-Chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 68771499
4-[(4-Chlorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 68771500
4-[(4-Chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
5-(4-Chlorophenyl)-3-(4-fluoro-3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 69661505
5-(4-Chlorophenyl)-3-(4-ethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 69661876
3-(5-Chloro-2-ethyl-3-pyridinyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 71024774
1-Benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 86711820

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 159232402) is 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(Cc2ccccc2)c1C(F)(F)F.Cc1cn(Cc2ccccc2)c(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is KTBMSOFYTWHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO2.C19H16ClNO2/c1-12-16(14-7-9-15(21)10-8-14)17(19(26)27)25(18(12)20(22,23)24)11-13-5-3-2-4-6-13;1-13-11-21(12-14-5-3-2-4-6-14)18(19(22)23)17(13)15-7-9-16(20)10-8-15/h2-10H,11H2,1H3,(H,26,27);2-11H,12H2,1H3,(H,22,23).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 719.59 g/mol, XLogP of 10.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-4-methylpyrrole-2-carboxylic acid;1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 159232402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).