N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide

C31H38F2N4O2 — CID 167077786

About N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide

N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 167077786) has the molecular formula C31H38F2N4O2 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 167077786
• Molecular Formula: C31H38F2N4O2
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: Cn1nc(C2CC2)cc1CCCCCN(C(=O)C1CCC(F)(F)CC1)c1cccc(-c2cc(C3CC3)on2)c1
• InChI: InChI=1S/C31H38F2N4O2/c1-36-25(19-27(34-36)21-9-10-21)7-3-2-4-17-37(30(38)23-13-15-31(32,33)16-14-23)26-8-5-6-24(18-26)28-20-29(39-35-28)22-11-12-22/h5-6,8,18-23H,2-4,7,9-17H2,1H3
• InChIKey: XYMYODYNXQCCHZ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide (CID 167077786) is N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is Cn1nc(C2CC2)cc1CCCCCN(C(=O)C1CCC(F)(F)CC1)c1cccc(-c2cc(C3CC3)on2)c1.

What is the InChIKey of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is XYMYODYNXQCCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O2/c1-36-25(19-27(34-36)21-9-10-21)7-3-2-4-17-37(30(38)23-13-15-31(32,33)16-14-23)26-8-5-6-24(18-26)28-20-29(39-35-28)22-11-12-22/h5-6,8,18-23H,2-4,7,9-17H2,1H3.

What are the key properties of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 167077786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).