(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide

C32H33F3N6O2 — CID 158304396

About (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide (PubChem CID 158304396) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
• PubChem CID: 158304396
• Molecular Formula: C32H33F3N6O2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.26
• IUPAC Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
• SMILES: NCC1CCC(C(=O)C[C@@H](Cc2cccc(-c3ccccc3C(F)(F)F)c2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C32H33F3N6O2/c33-32(34,35)28-7-2-1-6-27(28)24-5-3-4-21(16-24)17-25(18-29(42)22-10-8-20(19-36)9-11-22)31(43)37-26-14-12-23(13-15-26)30-38-40-41-39-30/h1-7,12-16,20,22,25H,8-11,17-19,36H2,(H,37,43)(H,38,39,40,41)/t20?,22?,25-/m1/s1
• InChIKey: GMWZYDOZZOXBLB-XBEWDXHHSA-N
• XLogP: 6.07
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?

The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide (CID 158304396) is (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide.

What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?

The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide is NCC1CCC(C(=O)C[C@@H](Cc2cccc(-c3ccccc3C(F)(F)F)c2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.

What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?

The InChIKey is GMWZYDOZZOXBLB-XBEWDXHHSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c33-32(34,35)28-7-2-1-6-27(28)24-5-3-4-21(16-24)17-25(18-29(42)22-10-8-20(19-36)9-11-22)31(43)37-26-14-12-23(13-15-26)30-38-40-41-39-30/h1-7,12-16,20,22,25H,8-11,17-19,36H2,(H,37,43)(H,38,39,40,41)/t20?,22?,25-/m1/s1.

What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?

(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide has a molecular weight of 590.65 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 158304396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).