3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H28ClF5N2O3S — CID 24954765

About 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954765) has the molecular formula C32H28ClF5N2O3S and a molecular weight of 651.10 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-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-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 24954765
• Molecular Formula: C32H28ClF5N2O3S
• Molecular Weight: 651.10 g/mol
• Exact Mass: 650.14
• IUPAC Name: 3-chloro-4,7-difluoro-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)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C32H28ClF5N2O3S/c1-39-21-8-10-22(11-9-21)40(31(42)29-27(33)26-23(34)12-13-24(35)28(26)44-29)16-20-15-19(7-14-25(20)43-2)17-3-5-18(6-4-17)30(41)32(36,37)38/h3-7,12-15,21-22,39H,8-11,16H2,1-2H3
• InChIKey: AMLJSAZOVDOQJG-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.10
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-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-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954765) is 3-chloro-4,7-difluoro-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-4,7-difluoro-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-4,7-difluoro-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)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is AMLJSAZOVDOQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF5N2O3S/c1-39-21-8-10-22(11-9-21)40(31(42)29-27(33)26-23(34)12-13-24(35)28(26)44-29)16-20-15-19(7-14-25(20)43-2)17-3-5-18(6-4-17)30(41)32(36,37)38/h3-7,12-15,21-22,39H,8-11,16H2,1-2H3.

What are the key properties of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-4,7-difluoro-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 651.10 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4,7-difluoro-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 24954765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).