N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C33H44F4N4O2 — CID 162555280

About N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 162555280) has the molecular formula C33H44F4N4O2 and a molecular weight of 604.73 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 162555280
• Molecular Formula: C33H44F4N4O2
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.34
• IUPAC Name: N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cc(C(F)(F)F)cc(C(C)(F)C(C)C)c2)c1)C1CCCCC1
• InChI: InChI=1S/C33H44F4N4O2/c1-20(2)32(4,34)26-15-23(16-27(17-26)33(35,36)37)24-14-25(19-39-18-24)28-12-9-13-41(28)31(43)29(22-10-7-6-8-11-22)40-30(42)21(3)38-5/h14-22,28-29,38H,6-13H2,1-5H3,(H,40,42)
• InChIKey: OOBRPSUEWXBUTH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 162555280) is N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cncc(-c2cc(C(F)(F)F)cc(C(C)(F)C(C)C)c2)c1)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is OOBRPSUEWXBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F4N4O2/c1-20(2)32(4,34)26-15-23(16-27(17-26)33(35,36)37)24-14-25(19-39-18-24)28-12-9-13-41(28)31(43)29(22-10-7-6-8-11-22)40-30(42)21(3)38-5/h14-22,28-29,38H,6-13H2,1-5H3,(H,40,42).

What are the key properties of N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 604.73 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-[5-[3-(2-fluoro-3-methylbutan-2-yl)-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 162555280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).