N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide

C29H32F2N2O5 — CID 170769078

About N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 170769078) has the molecular formula C29H32F2N2O5 and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 170769078
• Molecular Formula: C29H32F2N2O5
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: C#CC(=O)N(c1ccc2c(c1)OC(C)(C)C2)C1(C(=O)NCc2ccc(OC)cc2OC)CCC(F)(F)CC1
• InChI: InChI=1S/C29H32F2N2O5/c1-6-25(34)33(21-9-7-19-17-27(2,3)38-24(19)15-21)28(11-13-29(30,31)14-12-28)26(35)32-18-20-8-10-22(36-4)16-23(20)37-5/h1,7-10,15-16H,11-14,17-18H2,2-5H3,(H,32,35)
• InChIKey: GSYGUSFGDWPRSI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide (CID 170769078) is N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide is C#CC(=O)N(c1ccc2c(c1)OC(C)(C)C2)C1(C(=O)NCc2ccc(OC)cc2OC)CCC(F)(F)CC1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is GSYGUSFGDWPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O5/c1-6-25(34)33(21-9-7-19-17-27(2,3)38-24(19)15-21)28(11-13-29(30,31)14-12-28)26(35)32-18-20-8-10-22(36-4)16-23(20)37-5/h1,7-10,15-16H,11-14,17-18H2,2-5H3,(H,32,35).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide?

N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-1-[(2,2-dimethyl-3H-1-benzofuran-6-yl)-prop-2-ynoylamino]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 170769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).