3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C54H39Cl5F9N3O6 — CID 161434791

IUPAC3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)cc1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1.O=C(O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2F3NO2.C19H12Cl2F3NO2.C14H11ClF3NO2/c1-2-29-20(28)19-17(14-6-8-15(22)9-7-14)11-18(21(24,25)26)27(19)12-13-4-3-5-16(23)10-13;20-13-6-4-12(5-7-13)15-9-16(19(22,23)24)25(17(15)18(26)27)10-11-2-1-3-14(21)8-11;1-2-21-13(20)12-10(7-11(19-12)14(16,17)18)8-3-5-9(15)6-4-8/h3-11H,2,12H2,1H3;1-9H,10H2,(H,26,27);3-7,19H,2H2,1H3
InChIKeyVYMQQKBDHRPIGM-UHFFFAOYSA-N
MW1174.17 g/mol
LogP17.46
Rot. Bonds12

About 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 161434791) has the molecular formula C54H39Cl5F9N3O6 and a molecular weight of 1174.17 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID161434791
Molecular FormulaC54H39Cl5F9N3O6
Molecular Weight1174.17 g/mol
Exact Mass1171.11
IUPAC Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)cc1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1.O=C(O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C21H16Cl2F3NO2.C19H12Cl2F3NO2.C14H11ClF3NO2/c1-2-29-20(28)19-17(14-6-8-15(22)9-7-14)11-18(21(24,25)26)27(19)12-13-4-3-5-16(23)10-13;20-13-6-4-12(5-7-13)15-9-16(19(22,23)24)25(17(15)18(26)27)10-11-2-1-3-14(21)8-11;1-2-21-13(20)12-10(7-11(19-12)14(16,17)18)8-3-5-9(15)6-4-8/h3-11H,2,12H2,1H3;1-9H,10H2,(H,26,27);3-7,19H,2H2,1H3
InChIKeyVYMQQKBDHRPIGM-UHFFFAOYSA-N
XLogP17.46
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.17
LogP ≤ 517.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate
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3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-ethyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 157134111
3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 157403386
N-(1-carbamoylcyclopropyl)-3-(4-chlorophenyl)-N,4-dimethyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxamide;1-[[3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylic acid;3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-[[3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylate
CID 158011485
bis(3-(5-chloro-2,6-dimethyl-1H-indol-3-yl)propanoic acid);3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;5-chloro-3-(3-ethoxy-3-oxopropyl)-6-methyl-1H-indole-2-carboxylic acid;ethyl 3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoate;ethyl 6-chloro-3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 158936047
3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-1,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159016370
3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-4-methyl-1-(2-methylpropyl)-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 159186972
N-(1-carbamoylcyclopropyl)-3-(4-chlorophenyl)-1-cyclopropyl-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide;1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylic acid;3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]cyclopropane-1-carboxylate
CID 159312627
1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid;4-chloro-2-fluorobenzaldehyde;4-chloro-2-fluoro-1-[(E)-2-nitroprop-1-enyl]benzene;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate;ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chloro-2-fluorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 159502616
1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
CID 160930330
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CID 161504531

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 161434791) is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(F)(F)F)cc1-c1ccc(Cl)cc1.CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1.O=C(O)c1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1Cc1cccc(Cl)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is VYMQQKBDHRPIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO2.C19H12Cl2F3NO2.C14H11ClF3NO2/c1-2-29-20(28)19-17(14-6-8-15(22)9-7-14)11-18(21(24,25)26)27(19)12-13-4-3-5-16(23)10-13;20-13-6-4-12(5-7-13)15-9-16(19(22,23)24)25(17(15)18(26)27)10-11-2-1-3-14(21)8-11;1-2-21-13(20)12-10(7-11(19-12)14(16,17)18)8-3-5-9(15)6-4-8/h3-11H,2,12H2,1H3;1-9H,10H2,(H,26,27);3-7,19H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 1174.17 g/mol, XLogP of 17.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylate;ethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 161434791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).