N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide

C28H36F2N4O3 — CID 156893200

About N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156893200) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156893200
• Molecular Formula: C28H36F2N4O3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1
• InChI: InChI=1S/C28H36F2N4O3/c1-27(2,3)19-6-8-21(9-7-19)34(26(37)23-15-22(35)17-32-23)24(18-5-4-14-31-16-18)25(36)33-20-10-12-28(29,30)13-11-20/h4-9,14,16,20,22-24,32,35H,10-13,15,17H2,1-3H3,(H,33,36)
• InChIKey: MTGGOZYKHSEAIU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	3.87
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-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156893200) is N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is MTGGOZYKHSEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-27(2,3)19-6-8-21(9-7-19)34(26(37)23-15-22(35)17-32-23)24(18-5-4-14-31-16-18)25(36)33-20-10-12-28(29,30)13-11-20/h4-9,14,16,20,22-24,32,35H,10-13,15,17H2,1-3H3,(H,33,36).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 3.87, 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-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156893200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).