4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide

C31H33F2N5O — CID 123601711

About 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide (PubChem CID 123601711) has the molecular formula C31H33F2N5O and a molecular weight of 529.64 g/mol. Its IUPAC name is 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide
• PubChem CID: 123601711
• Molecular Formula: C31H33F2N5O
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide
• SMILES: Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5NC(=O)C5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C31H33F2N5O/c1-19-34-17-27(36-19)22-9-5-20(6-10-22)21-7-11-23(12-8-21)28-18-35-29(37-28)25-3-2-4-26(25)38-30(39)24-13-15-31(32,33)16-14-24/h5-12,17-18,24-26H,2-4,13-16H2,1H3,(H,34,36)(H,35,37)(H,38,39)
• InChIKey: BSUKTOSFHVYBTK-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide (CID 123601711) is 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide is Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCC5NC(=O)C5CCC(F)(F)CC5)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide?

The InChIKey is BSUKTOSFHVYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O/c1-19-34-17-27(36-19)22-9-5-20(6-10-22)21-7-11-23(12-8-21)28-18-35-29(37-28)25-3-2-4-26(25)38-30(39)24-13-15-31(32,33)16-14-24/h5-12,17-18,24-26H,2-4,13-16H2,1H3,(H,34,36)(H,35,37)(H,38,39).

What are the key properties of 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 7.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[2-[5-[4-[4-(2-methyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]cyclopentyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123601711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).