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

C28H25F6NO3 — CID 89090977

IUPACbenzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
SMILESC=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H25F6NO3/c1-3-26(22-12-8-5-9-13-22,35-25(36)37-17-20-10-6-4-7-11-20)18-38-19(2)21-14-23(27(29,30)31)16-24(15-21)28(32,33)34/h3-16,19H,1,17-18H2,2H3,(H,35,36)/t19-,26-/m1/s1
InChIKeyAJLOQDTVSJRCEN-NIYFSFCBSA-N
MW537.50 g/mol
LogP7.81
Rot. Bonds9

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

benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate (PubChem CID 89090977) has the molecular formula C28H25F6NO3 and a molecular weight of 537.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
PubChem CID89090977
Molecular FormulaC28H25F6NO3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Namebenzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
SMILESC=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H25F6NO3/c1-3-26(22-12-8-5-9-13-22,35-25(36)37-17-20-10-6-4-7-11-20)18-38-19(2)21-14-23(27(29,30)31)16-24(15-21)28(32,33)34/h3-16,19H,1,17-18H2,2H3,(H,35,36)/t19-,26-/m1/s1
InChIKeyAJLOQDTVSJRCEN-NIYFSFCBSA-N
XLogP7.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate (CID 89090977) is benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate is C=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate?
The InChIKey is AJLOQDTVSJRCEN-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H25F6NO3/c1-3-26(22-12-8-5-9-13-22,35-25(36)37-17-20-10-6-4-7-11-20)18-38-19(2)21-14-23(27(29,30)31)16-24(15-21)28(32,33)34/h3-16,19H,1,17-18H2,2H3,(H,35,36)/t19-,26-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate?
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate has a molecular weight of 537.50 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 89090977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).