N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide

C29H37F3N4O2 — CID 156893029

About N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide (PubChem CID 156893029) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
• PubChem CID: 156893029
• Molecular Formula: C29H37F3N4O2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
• SMILES: CN1CC(C(F)(F)F)C1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C29H37F3N4O2/c1-28(2,3)20-12-14-22(15-13-20)36(27(38)25-23(18-35(25)4)29(30,31)32)24(19-9-8-16-33-17-19)26(37)34-21-10-6-5-7-11-21/h8-9,12-17,21,23-25H,5-7,10-11,18H2,1-4H3,(H,34,37)
• InChIKey: MIEPGKTUPNUAEV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide (CID 156893029) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide is CN1CC(C(F)(F)F)C1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide?

The InChIKey is MIEPGKTUPNUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-28(2,3)20-12-14-22(15-13-20)36(27(38)25-23(18-35(25)4)29(30,31)32)24(19-9-8-16-33-17-19)26(37)34-21-10-6-5-7-11-21/h8-9,12-17,21,23-25H,5-7,10-11,18H2,1-4H3,(H,34,37).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide has a molecular weight of 530.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide is sourced from PubChem (CID 156893029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).