N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride

C27H33ClF3N7O3 — CID 57395694

About N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride

N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride (PubChem CID 57395694) has the molecular formula C27H33ClF3N7O3 and a molecular weight of 596.05 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
• PubChem CID: 57395694
• Molecular Formula: C27H33ClF3N7O3
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.23
• IUPAC Name: N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
• SMILES: COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCCNC(C)=O)C[C@H]1c1ccccc1.Cl
• InChI: InChI=1S/C27H32F3N7O3.ClH/c1-18(38)31-13-6-9-25(39)36-14-12-23(22(17-36)19-7-4-3-5-8-19)32-16-20-15-21(10-11-24(20)40-2)37-26(27(28,29)30)33-34-35-37;/h3-5,7-8,10-11,15,22-23,32H,6,9,12-14,16-17H2,1-2H3,(H,31,38);1H/t22-,23-;/m0./s1
• InChIKey: YBIXWXKUQJMMES-SJEIDVEUSA-N
• XLogP: 3.50
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride?

The IUPAC name of N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride (CID 57395694) is N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride.

What is the SMILES notation for N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride?

The canonical SMILES for N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCCNC(C)=O)C[C@H]1c1ccccc1.Cl.

What is the InChIKey of N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride?

The InChIKey is YBIXWXKUQJMMES-SJEIDVEUSA-N. The full InChI is InChI=1S/C27H32F3N7O3.ClH/c1-18(38)31-13-6-9-25(39)36-14-12-23(22(17-36)19-7-4-3-5-8-19)32-16-20-15-21(10-11-24(20)40-2)37-26(27(28,29)30)33-34-35-37;/h3-5,7-8,10-11,15,22-23,32H,6,9,12-14,16-17H2,1-2H3,(H,31,38);1H/t22-,23-;/m0./s1.

What are the key properties of N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride?

N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride has a molecular weight of 596.05 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride is sourced from PubChem (CID 57395694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).