trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide

C27H31F3N4O3 — CID 59992127

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 59992127) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
• PubChem CID: 59992127
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
• InChI: InChI=1S/C27H31F3N4O3/c28-27(29,30)20-10-6-9-19(17-20)26(37)34-15-13-33(14-16-34)22-12-5-4-11-21(22)25(36)32-23(24(31)35)18-7-2-1-3-8-18/h1-3,6-10,17,21-23H,4-5,11-16H2,(H2,31,35)(H,32,36)/t21-,22-,23+/m1/s1
• InChIKey: UAUUVKVUZZLLLM-ZLNRFVROSA-N
• XLogP: 3.36
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide (CID 59992127) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1.

What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

The InChIKey is UAUUVKVUZZLLLM-ZLNRFVROSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)20-10-6-9-19(17-20)26(37)34-15-13-33(14-16-34)22-12-5-4-11-21(22)25(36)32-23(24(31)35)18-7-2-1-3-8-18/h1-3,6-10,17,21-23H,4-5,11-16H2,(H2,31,35)(H,32,36)/t21-,22-,23+/m1/s1.

What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59992127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).