4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C26H23ClF6N2O3S — CID 44527366

About 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527366) has the molecular formula C26H23ClF6N2O3S and a molecular weight of 592.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527366
• Molecular Formula: C26H23ClF6N2O3S
• Molecular Weight: 592.99 g/mol
• Exact Mass: 592.10
• IUPAC Name: 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccc(Cl)c2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22ClF3N2OS.C2HF3O2/c25-21-6-2-4-18(10-21)19-11-22(32-15-19)23(31)29-12-17-7-8-30(14-17)13-16-3-1-5-20(9-16)24(26,27)28;3-2(4,5)1(6)7/h1-6,9-11,15,17H,7-8,12-14H2,(H,29,31);(H,6,7)
• InChIKey: PHTDRTBQWVBMDU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.99
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527366) is 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccc(Cl)c2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PHTDRTBQWVBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2OS.C2HF3O2/c25-21-6-2-4-18(10-21)19-11-22(32-15-19)23(31)29-12-17-7-8-30(14-17)13-16-3-1-5-20(9-16)24(26,27)28;3-2(4,5)1(6)7/h1-6,9-11,15,17H,7-8,12-14H2,(H,29,31);(H,6,7).

What are the key properties of 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.99 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).