N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide

C23H23ClF3N3O — CID 86711848

IUPACN-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)N(C)CCN)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C23H23ClF3N3O/c1-15-19(17-8-10-18(24)11-9-17)20(22(31)29(2)13-12-28)30(21(15)23(25,26)27)14-16-6-4-3-5-7-16/h3-11H,12-14,28H2,1-2H3
InChIKeyDEVXROGRQVXJEQ-UHFFFAOYSA-N
MW449.90 g/mol
LogP5.21
Rot. Bonds6

About N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide

N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide (PubChem CID 86711848) has the molecular formula C23H23ClF3N3O and a molecular weight of 449.90 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide
PubChem CID86711848
Molecular FormulaC23H23ClF3N3O
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC NameN-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)N(C)CCN)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C23H23ClF3N3O/c1-15-19(17-8-10-18(24)11-9-17)20(22(31)29(2)13-12-28)30(21(15)23(25,26)27)14-16-6-4-3-5-7-16/h3-11H,12-14,28H2,1-2H3
InChIKeyDEVXROGRQVXJEQ-UHFFFAOYSA-N
XLogP5.21
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide (CID 86711848) is N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide is Cc1c(-c2ccc(Cl)cc2)c(C(=O)N(C)CCN)n(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide?
The InChIKey is DEVXROGRQVXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O/c1-15-19(17-8-10-18(24)11-9-17)20(22(31)29(2)13-12-28)30(21(15)23(25,26)27)14-16-6-4-3-5-7-16/h3-11H,12-14,28H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide?
N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-benzyl-3-(4-chlorophenyl)-N,4-dimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 86711848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).