4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate

C35H45FN6O2 — CID 145397424

About 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate

4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate (PubChem CID 145397424) has the molecular formula C35H45FN6O2 and a molecular weight of 600.78 g/mol. Its IUPAC name is 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate.

Molecular Properties

• Compound Name: 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
• PubChem CID: 145397424
• Molecular Formula: C35H45FN6O2
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.36
• IUPAC Name: 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
• SMILES: COC(N)=O.Cc1nccn1C[C@](c1cccc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
• InChI: InChI=1S/C33H40FN5.C2H5NO2/c1-25-36-15-18-38(25)24-33(28-5-2-3-6-28,30-7-4-8-31(34)19-30)29-13-16-37(17-14-29)21-27-22-39(23-27)32-11-9-26(20-35)10-12-32;1-5-2(3)4/h4,7-12,15,18-19,27-29H,2-3,5-6,13-14,16-17,21-24H2,1H3;1H3,(H2,3,4)/t33-;/m0./s1
• InChIKey: GLVHVILIAIHWJI-WAQYZQTGSA-N
• XLogP: 5.89
• TPSA: 100.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate?

The IUPAC name of 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate (CID 145397424) is 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate.

What is the SMILES notation for 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate?

The canonical SMILES for 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate is COC(N)=O.Cc1nccn1C[C@](c1cccc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.

What is the InChIKey of 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate?

The InChIKey is GLVHVILIAIHWJI-WAQYZQTGSA-N. The full InChI is InChI=1S/C33H40FN5.C2H5NO2/c1-25-36-15-18-38(25)24-33(28-5-2-3-6-28,30-7-4-8-31(34)19-30)29-13-16-37(17-14-29)21-27-22-39(23-27)32-11-9-26(20-35)10-12-32;1-5-2(3)4/h4,7-12,15,18-19,27-29H,2-3,5-6,13-14,16-17,21-24H2,1H3;1H3,(H2,3,4)/t33-;/m0./s1.

What are the key properties of 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate?

4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate has a molecular weight of 600.78 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate is sourced from PubChem (CID 145397424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).