[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

C24H29F2N3O — CID 95148860

About [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (PubChem CID 95148860) has the molecular formula C24H29F2N3O and a molecular weight of 413.51 g/mol. Its IUPAC name is [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
• PubChem CID: 95148860
• Molecular Formula: C24H29F2N3O
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.23
• IUPAC Name: [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
• SMILES: CC(C)=C[C@H]1[C@@H](C(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)C1(C)C
• InChI: InChI=1S/C24H29F2N3O/c1-14(2)11-17-21(24(17,3)4)23(30)29-9-7-15(8-10-29)22-27-13-20(28-22)16-5-6-18(25)19(26)12-16/h5-6,11-13,15,17,21H,7-10H2,1-4H3,(H,27,28)/t17-,21-/m0/s1
• InChIKey: LXUORYXCGLTADI-UWJYYQICSA-N
• XLogP: 5.30
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?

The IUPAC name of [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (CID 95148860) is [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.

What is the SMILES notation for [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?

The canonical SMILES for [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is CC(C)=C[C@H]1[C@@H](C(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)C1(C)C.

What is the InChIKey of [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?

The InChIKey is LXUORYXCGLTADI-UWJYYQICSA-N. The full InChI is InChI=1S/C24H29F2N3O/c1-14(2)11-17-21(24(17,3)4)23(30)29-9-7-15(8-10-29)22-27-13-20(28-22)16-5-6-18(25)19(26)12-16/h5-6,11-13,15,17,21H,7-10H2,1-4H3,(H,27,28)/t17-,21-/m0/s1.

What are the key properties of [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?

[4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone has a molecular weight of 413.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is sourced from PubChem (CID 95148860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).