(2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone

C28H32F2N2O — CID 142842945

About (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone

(2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 142842945) has the molecular formula C28H32F2N2O and a molecular weight of 450.57 g/mol. Its IUPAC name is (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

• Compound Name: (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone
• PubChem CID: 142842945
• Molecular Formula: C28H32F2N2O
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.25
• IUPAC Name: (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone
• SMILES: O=C(C1CCCNC1C1CCCCC1)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
• InChI: InChI=1S/C28H32F2N2O/c29-22-13-14-25(30)24(17-22)21-16-26(19-8-3-1-4-9-19)32(18-21)28(33)23-12-7-15-31-27(23)20-10-5-2-6-11-20/h1,3-4,8-9,13-14,16-17,20,23,26-27,31H,2,5-7,10-12,15,18H2
• InChIKey: JGYYBRKUMPMKPG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone?

The IUPAC name of (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone (CID 142842945) is (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone.

What is the SMILES notation for (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone?

The canonical SMILES for (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone is O=C(C1CCCNC1C1CCCCC1)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1.

What is the InChIKey of (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone?

The InChIKey is JGYYBRKUMPMKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O/c29-22-13-14-25(30)24(17-22)21-16-26(19-8-3-1-4-9-19)32(18-21)28(33)23-12-7-15-31-27(23)20-10-5-2-6-11-20/h1,3-4,8-9,13-14,16-17,20,23,26-27,31H,2,5-7,10-12,15,18H2.

What are the key properties of (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone?

(2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 450.57 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclohexylpiperidin-3-yl)-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 142842945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).