3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H30ClF3N2O3S — CID 24956191

About 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24956191) has the molecular formula C32H30ClF3N2O3S and a molecular weight of 615.12 g/mol. Its IUPAC name is 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 24956191
• Molecular Formula: C32H30ClF3N2O3S
• Molecular Weight: 615.12 g/mol
• Exact Mass: 614.16
• IUPAC Name: 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
• InChI: InChI=1S/C32H30ClF3N2O3S/c1-37-23-12-14-24(15-13-23)38(31(40)29-28(33)25-5-3-4-6-27(25)42-29)18-22-17-21(11-16-26(22)41-2)19-7-9-20(10-8-19)30(39)32(34,35)36/h3-11,16-17,23-24,37H,12-15,18H2,1-2H3
• InChIKey: UROXWTUZULGDST-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.12
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24956191) is 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is UROXWTUZULGDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N2O3S/c1-37-23-12-14-24(15-13-23)38(31(40)29-28(33)25-5-3-4-6-27(25)42-29)18-22-17-21(11-16-26(22)41-2)19-7-9-20(10-8-19)30(39)32(34,35)36/h3-11,16-17,23-24,37H,12-15,18H2,1-2H3.

What are the key properties of 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 615.12 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24956191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).