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

C33H33F6NO5 — CID 91494089

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

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate (PubChem CID 91494089) has the molecular formula C33H33F6NO5 and a molecular weight of 637.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate
• PubChem CID: 91494089
• Molecular Formula: C33H33F6NO5
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.23
• IUPAC Name: benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate
• SMILES: C[C@@H](OC[C@@](C=CCC1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F6NO5/c1-23(25-18-27(32(34,35)36)20-28(19-25)33(37,38)39)45-22-31(26-12-6-3-7-13-26,15-8-14-29-42-16-9-17-43-29)40-30(41)44-21-24-10-4-2-5-11-24/h2-8,10-13,15,18-20,23,29H,9,14,16-17,21-22H2,1H3,(H,40,41)/t23-,31-/m1/s1
• InChIKey: CYYVRBKVYANNNW-SLGOVJDISA-N
• XLogP: 8.33
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate (CID 91494089) is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate is C[C@@H](OC[C@@](C=CCC1OCCCO1)(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-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate?

The InChIKey is CYYVRBKVYANNNW-SLGOVJDISA-N. The full InChI is InChI=1S/C33H33F6NO5/c1-23(25-18-27(32(34,35)36)20-28(19-25)33(37,38)39)45-22-31(26-12-6-3-7-13-26,15-8-14-29-42-16-9-17-43-29)40-30(41)44-21-24-10-4-2-5-11-24/h2-8,10-13,15,18-20,23,29H,9,14,16-17,21-22H2,1H3,(H,40,41)/t23-,31-/m1/s1.

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

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate has a molecular weight of 637.62 g/mol, XLogP of 8.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate is sourced from PubChem (CID 91494089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).