(1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C25H28F5N5O4 — CID 90353576

About (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

(1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353576) has the molecular formula C25H28F5N5O4 and a molecular weight of 557.52 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353576
• Molecular Formula: C25H28F5N5O4
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.21
• IUPAC Name: (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: Cn1cnc(OC(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(=O)N4CC(F)C(F)C4)CC32)c1
• InChI: InChI=1S/C25H28F5N5O4/c1-32-12-22(31-14-32)38-24(37)35(6-15-3-2-4-16(5-15)39-25(28,29)30)9-19-17-7-33(8-18(17)19)13-23(36)34-10-20(26)21(27)11-34/h2-5,12,14,17-21H,6-11,13H2,1H3
• InChIKey: VSACMEBIYZAVOW-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353576) is (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is Cn1cnc(OC(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(=O)N4CC(F)C(F)C4)CC32)c1.

What is the InChIKey of (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is VSACMEBIYZAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N5O4/c1-32-12-22(31-14-32)38-24(37)35(6-15-3-2-4-16(5-15)39-25(28,29)30)9-19-17-7-33(8-18(17)19)13-23(36)34-10-20(26)21(27)11-34/h2-5,12,14,17-21H,6-11,13H2,1H3.

What are the key properties of (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

(1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 557.52 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).