2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide

C27H29F6N3O5 — CID 139313626

About 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide

2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide (PubChem CID 139313626) has the molecular formula C27H29F6N3O5 and a molecular weight of 589.53 g/mol. Its IUPAC name is 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide
• PubChem CID: 139313626
• Molecular Formula: C27H29F6N3O5
• Molecular Weight: 589.53 g/mol
• Exact Mass: 589.20
• IUPAC Name: 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide
• SMILES: COc1ccc(C2=C(CNC(=O)C(C)(C)O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
• InChI: InChI=1S/C27H29F6N3O5/c1-24(2,39)23(38)35-15-20-19(21-10-9-18(40-3)14-34-21)13-25(27(31,32)33,36-22(20)37)16-5-7-17(8-6-16)41-12-4-11-26(28,29)30/h5-10,14,39H,4,11-13,15H2,1-3H3,(H,35,38)(H,36,37)/t25-/m0/s1
• InChIKey: MPXIRBRXHHMOJA-VWLOTQADSA-N
• XLogP: 4.43
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?

The IUPAC name of 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide (CID 139313626) is 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide.

What is the SMILES notation for 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?

The canonical SMILES for 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide is COc1ccc(C2=C(CNC(=O)C(C)(C)O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.

What is the InChIKey of 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?

The InChIKey is MPXIRBRXHHMOJA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29F6N3O5/c1-24(2,39)23(38)35-15-20-19(21-10-9-18(40-3)14-34-21)13-25(27(31,32)33,36-22(20)37)16-5-7-17(8-6-16)41-12-4-11-26(28,29)30/h5-10,14,39H,4,11-13,15H2,1-3H3,(H,35,38)(H,36,37)/t25-/m0/s1.

What are the key properties of 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide?

2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide has a molecular weight of 589.53 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 139313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).