N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide

C30H40F2N2O5S — CID 88983375

About N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide

N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide (PubChem CID 88983375) has the molecular formula C30H40F2N2O5S and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide
• PubChem CID: 88983375
• Molecular Formula: C30H40F2N2O5S
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CN3CCCC(F)(F)C3)s2)cc1C=O
• InChI: InChI=1S/C30H40F2N2O5S/c1-21-5-7-22(8-6-21)29(36)34(24(18-37-2)19-38-3)27-11-9-25(15-23(27)17-35)39-28-12-10-26(40-28)16-33-14-4-13-30(31,32)20-33/h9-12,15,17,21-22,24H,4-8,13-14,16,18-20H2,1-3H3
• InChIKey: JCPQNVJCKSWALQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 68.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide?

The IUPAC name of N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide (CID 88983375) is N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ccc(CN3CCCC(F)(F)C3)s2)cc1C=O.

What is the InChIKey of N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide?

The InChIKey is JCPQNVJCKSWALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O5S/c1-21-5-7-22(8-6-21)29(36)34(24(18-37-2)19-38-3)27-11-9-25(15-23(27)17-35)39-28-12-10-26(40-28)16-33-14-4-13-30(31,32)20-33/h9-12,15,17,21-22,24H,4-8,13-14,16,18-20H2,1-3H3.

What are the key properties of N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide?

N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide has a molecular weight of 578.72 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]oxy-2-formylphenyl]-N-(1,3-dimethoxypropan-2-yl)-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 88983375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).