[3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C25H28F3N7O2 — CID 25153108

About [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25153108) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 25153108
• Molecular Formula: C25H28F3N7O2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.23
• IUPAC Name: [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: O=C(c1c(-c2ncn[nH]2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C25H28F3N7O2/c26-25(27,28)37-19-7-3-16(4-8-19)23-31-20(22-29-15-30-32-22)21(35(23)18-5-6-18)24(36)34-13-9-17(10-14-34)33-11-1-2-12-33/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2,(H,29,30,32)
• InChIKey: PZRFVBXBEDONSI-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25153108) is [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2ncn[nH]2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1.

What is the InChIKey of [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is PZRFVBXBEDONSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c26-25(27,28)37-19-7-3-16(4-8-19)23-31-20(22-29-15-30-32-22)21(35(23)18-5-6-18)24(36)34-13-9-17(10-14-34)33-11-1-2-12-33/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2,(H,29,30,32).

What are the key properties of [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 515.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25153108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).