(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

C23H36F3NO3 — CID 10252194

About (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 10252194) has the molecular formula C23H36F3NO3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• PubChem CID: 10252194
• Molecular Formula: C23H36F3NO3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.26
• IUPAC Name: (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
• SMILES: CCCCC(O)(CCCC)[C@@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C23H36F3NO3/c1-6-8-15-21(29,16-9-7-2)19(17(3)4)27-20(28)22(30-5,23(24,25)26)18-13-11-10-12-14-18/h10-14,17,19,29H,6-9,15-16H2,1-5H3,(H,27,28)/t19-,22+/m0/s1
• InChIKey: BTUJZHOHXIWMRA-SIKLNZKXSA-N
• XLogP: 5.34
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The IUPAC name of (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 10252194) is (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The canonical SMILES for (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CCCCC(O)(CCCC)[C@@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(C)C.

What is the InChIKey of (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

The InChIKey is BTUJZHOHXIWMRA-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H36F3NO3/c1-6-8-15-21(29,16-9-7-2)19(17(3)4)27-20(28)22(30-5,23(24,25)26)18-13-11-10-12-14-18/h10-14,17,19,29H,6-9,15-16H2,1-5H3,(H,27,28)/t19-,22+/m0/s1.

What are the key properties of (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?

(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 431.54 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 10252194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).