3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide

C24H23Cl2F3N2OS — CID 144581713

IUPAC3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCSCCN(C)C(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C24H23Cl2F3N2OS/c1-15-20(17-7-9-18(25)10-8-17)21(23(32)30(2)11-12-33-3)31(22(15)24(27,28)29)14-16-5-4-6-19(26)13-16/h4-10,13H,11-12,14H2,1-3H3
InChIKeyGZIWHNSRYRPMLK-UHFFFAOYSA-N
MW515.43 g/mol
LogP7.27
Rot. Bonds7

About 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide

3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide (PubChem CID 144581713) has the molecular formula C24H23Cl2F3N2OS and a molecular weight of 515.43 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide
PubChem CID144581713
Molecular FormulaC24H23Cl2F3N2OS
Molecular Weight515.43 g/mol
Exact Mass514.09
IUPAC Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCSCCN(C)C(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cccc(Cl)c1
InChIInChI=1S/C24H23Cl2F3N2OS/c1-15-20(17-7-9-18(25)10-8-17)21(23(32)30(2)11-12-33-3)31(22(15)24(27,28)29)14-16-5-4-6-19(26)13-16/h4-10,13H,11-12,14H2,1-3H3
InChIKeyGZIWHNSRYRPMLK-UHFFFAOYSA-N
XLogP7.27
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide (CID 144581713) is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide is CSCCN(C)C(=O)c1c(-c2ccc(Cl)cc2)c(C)c(C(F)(F)F)n1Cc1cccc(Cl)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide?
The InChIKey is GZIWHNSRYRPMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2OS/c1-15-20(17-7-9-18(25)10-8-17)21(23(32)30(2)11-12-33-3)31(22(15)24(27,28)29)14-16-5-4-6-19(26)13-16/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide?
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide has a molecular weight of 515.43 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-N,4-dimethyl-N-(2-methylsulfanylethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 144581713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).