butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate

C30H36F7N3O3 — CID 87738119

About butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate

butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate (PubChem CID 87738119) has the molecular formula C30H36F7N3O3 and a molecular weight of 619.62 g/mol. Its IUPAC name is butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
• PubChem CID: 87738119
• Molecular Formula: C30H36F7N3O3
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.26
• IUPAC Name: butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
• SMILES: CCCCOC(=O)N[C@H]1CCN(C(=O)N(C)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
• InChI: InChI=1S/C30H36F7N3O3/c1-6-7-12-43-26(41)38-23-10-11-40(25(17-23)24-9-8-22(31)13-18(24)2)27(42)39(5)28(3,4)19-14-20(29(32,33)34)16-21(15-19)30(35,36)37/h8-9,13-16,23,25H,6-7,10-12,17H2,1-5H3,(H,38,41)/t23-,25+/m0/s1
• InChIKey: PRWYDWSNTVWTCM-UKILVPOCSA-N
• XLogP: 8.19
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?

The IUPAC name of butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate (CID 87738119) is butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate.

What is the SMILES notation for butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?

The canonical SMILES for butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate is CCCCOC(=O)N[C@H]1CCN(C(=O)N(C)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.

What is the InChIKey of butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?

The InChIKey is PRWYDWSNTVWTCM-UKILVPOCSA-N. The full InChI is InChI=1S/C30H36F7N3O3/c1-6-7-12-43-26(41)38-23-10-11-40(25(17-23)24-9-8-22(31)13-18(24)2)27(42)39(5)28(3,4)19-14-20(29(32,33)34)16-21(15-19)30(35,36)37/h8-9,13-16,23,25H,6-7,10-12,17H2,1-5H3,(H,38,41)/t23-,25+/m0/s1.

What are the key properties of butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?

butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate has a molecular weight of 619.62 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 87738119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).