N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C29H37F3N4O3 — CID 156893623

About N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156893623) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156893623
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCCCC2)c2cncc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C29H37F3N4O3/c1-28(2,3)19-9-11-22(12-10-19)36(27(39)24-14-23(37)17-34-24)25(26(38)35-21-7-5-4-6-8-21)18-13-20(16-33-15-18)29(30,31)32/h9-13,15-16,21,23-25,34,37H,4-8,14,17H2,1-3H3,(H,35,38)
• InChIKey: CFAJZGXGQPBGKD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156893623) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCCCC2)c2cncc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CFAJZGXGQPBGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-28(2,3)19-9-11-22(12-10-19)36(27(39)24-14-23(37)17-34-24)25(26(38)35-21-7-5-4-6-8-21)18-13-20(16-33-15-18)29(30,31)32/h9-13,15-16,21,23-25,34,37H,4-8,14,17H2,1-3H3,(H,35,38).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156893623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).