benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate

C29H29F6NO4 — CID 58701937

About benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate (PubChem CID 58701937) has the molecular formula C29H29F6NO4 and a molecular weight of 569.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate
• PubChem CID: 58701937
• Molecular Formula: C29H29F6NO4
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.20
• IUPAC Name: benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate
• SMILES: C[C@@H](OC[C@@](CCCO)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F6NO4/c1-20(22-15-24(28(30,31)32)17-25(16-22)29(33,34)35)40-19-27(13-8-14-37,23-11-6-3-7-12-23)36-26(38)39-18-21-9-4-2-5-10-21/h2-7,9-12,15-17,20,37H,8,13-14,18-19H2,1H3,(H,36,38)/t20-,27-/m1/s1
• InChIKey: GIAQWSMLBDFLJN-NFQMXDRXSA-N
• XLogP: 7.40
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate (CID 58701937) is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate is C[C@@H](OC[C@@](CCCO)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate?

The InChIKey is GIAQWSMLBDFLJN-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H29F6NO4/c1-20(22-15-24(28(30,31)32)17-25(16-22)29(33,34)35)40-19-27(13-8-14-37,23-11-6-3-7-12-23)36-26(38)39-18-21-9-4-2-5-10-21/h2-7,9-12,15-17,20,37H,8,13-14,18-19H2,1H3,(H,36,38)/t20-,27-/m1/s1.

What are the key properties of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate?

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate has a molecular weight of 569.54 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-hydroxy-2-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 58701937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).