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

C26H30F6N2O3S — CID 44527241

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

N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527241) has the molecular formula C26H30F6N2O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527241
• Molecular Formula: C26H30F6N2O3S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.19
• IUPAC Name: N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC1CCN(CC2CCCCC2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29F3N2OS.C2HF3O2/c25-24(26,27)21-8-4-7-19(11-21)20-12-22(31-16-20)23(30)28-13-18-9-10-29(15-18)14-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,11-12,16-18H,1-3,5-6,9-10,13-15H2,(H,28,30);(H,6,7)
• InChIKey: LSYKBQNUCIKOLR-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527241) is N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCN(CC2CCCCC2)C1)c1cc(-c2cccc(C(F)(F)F)c2)cs1.O=C(O)C(F)(F)F.

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

The InChIKey is LSYKBQNUCIKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2OS.C2HF3O2/c25-24(26,27)21-8-4-7-19(11-21)20-12-22(31-16-20)23(30)28-13-18-9-10-29(15-18)14-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,11-12,16-18H,1-3,5-6,9-10,13-15H2,(H,28,30);(H,6,7).

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

N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.59 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).