3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C31H29ClF4N2O3S — CID 158761458

About 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158761458) has the molecular formula C31H29ClF4N2O3S and a molecular weight of 621.10 g/mol. Its IUPAC name is 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158761458
• Molecular Formula: C31H29ClF4N2O3S
• Molecular Weight: 621.10 g/mol
• Exact Mass: 620.15
• IUPAC Name: 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC1CCC(N(Cc2cc(-c3ccccc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClFN2OS.C2HF3O2/c1-32-22-12-14-23(15-13-22)33(29(34)28-27(30)24-9-5-6-10-26(24)35-28)18-21-17-20(11-16-25(21)31)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-11,16-17,22-23,32H,12-15,18H2,1H3;(H,6,7)
• InChIKey: IOSLVAJISHDZQN-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.10
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 158761458) is 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CNC1CCC(N(Cc2cc(-c3ccccc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IOSLVAJISHDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2OS.C2HF3O2/c1-32-22-12-14-23(15-13-22)33(29(34)28-27(30)24-9-5-6-10-26(24)35-28)18-21-17-20(11-16-25(21)31)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-11,16-17,22-23,32H,12-15,18H2,1H3;(H,6,7).

What are the key properties of 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 621.10 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158761458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).