N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C32H31F2N3O2S — CID 143670449

About N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670449) has the molecular formula C32H31F2N3O2S and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 143670449
• Molecular Formula: C32H31F2N3O2S
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2C)CC1
• InChI: InChI=1S/C32H31F2N3O2S/c1-19-29-26(33)13-14-27(34)31(29)40-30(19)32(38)37(25-11-9-24(36-2)10-12-25)18-23-16-22(8-15-28(23)39-3)21-6-4-20(17-35)5-7-21/h4-8,13-16,24-25,36H,9-12,18H2,1-3H3
• InChIKey: VCKZOCTXRYIRJF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 143670449) is N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2C)CC1.

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

The InChIKey is VCKZOCTXRYIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O2S/c1-19-29-26(33)13-14-27(34)31(29)40-30(19)32(38)37(25-11-9-24(36-2)10-12-25)18-23-16-22(8-15-28(23)39-3)21-6-4-20(17-35)5-7-21/h4-8,13-16,24-25,36H,9-12,18H2,1-3H3.

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

N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-3-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).