benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate

C32H31F6NO5 — CID 135001595

IUPACbenzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate
SMILESC[C@@H](OC[C@@](/C=C/C1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F6NO5/c1-22(24-17-26(31(33,34)35)19-27(18-24)32(36,37)38)44-21-30(25-11-6-3-7-12-25,14-13-28-41-15-8-16-42-28)39-29(40)43-20-23-9-4-2-5-10-23/h2-7,9-14,17-19,22,28H,8,15-16,20-21H2,1H3,(H,39,40)/b14-13+/t22-,30-/m1/s1
InChIKeySHDNANLIKTVNIT-AQFPDYGYSA-N
MW623.59 g/mol
LogP7.94
Rot. Bonds10

About benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate

benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate (PubChem CID 135001595) has the molecular formula C32H31F6NO5 and a molecular weight of 623.59 g/mol. Its IUPAC name is benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate
PubChem CID135001595
Molecular FormulaC32H31F6NO5
Molecular Weight623.59 g/mol
Exact Mass623.21
IUPAC Namebenzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate
SMILESC[C@@H](OC[C@@](/C=C/C1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F6NO5/c1-22(24-17-26(31(33,34)35)19-27(18-24)32(36,37)38)44-21-30(25-11-6-3-7-12-25,14-13-28-41-15-8-16-42-28)39-29(40)43-20-23-9-4-2-5-10-23/h2-7,9-14,17-19,22,28H,8,15-16,20-21H2,1H3,(H,39,40)/b14-13+/t22-,30-/m1/s1
InChIKeySHDNANLIKTVNIT-AQFPDYGYSA-N
XLogP7.94
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenylmethyl (2R,4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-3-oxazolidinecarboxylate
CID 58701903
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
CID 89090977
(4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10274469
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-3,3-diphenylmorpholine
CID 18794180
tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate
CID 20597109
(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3,3-diphenylmorpholine
CID 21967986
tert-butyl N-[(1R)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-1-phenylethyl]carbamate
CID 22870683
benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2,3-dihydropyridine-1-carboxylate
CID 57588837
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(methylamino)-2-phenylhept-6-en-2-yl]carbamate
CID 57588839
benzyl N-[(2S,4R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-carbamoyloxy-2-phenylhex-5-en-2-yl]carbamate
CID 57588840
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-methylimino-2-phenylbutan-2-yl]carbamate
CID 57588851
benzyl N-[(2S,4R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-hydroxy-2-phenylhex-5-en-2-yl]carbamate
CID 57588865

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate (CID 135001595) is benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate is C[C@@H](OC[C@@](/C=C/C1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate?
The InChIKey is SHDNANLIKTVNIT-AQFPDYGYSA-N. The full InChI is InChI=1S/C32H31F6NO5/c1-22(24-17-26(31(33,34)35)19-27(18-24)32(36,37)38)44-21-30(25-11-6-3-7-12-25,14-13-28-41-15-8-16-42-28)39-29(40)43-20-23-9-4-2-5-10-23/h2-7,9-14,17-19,22,28H,8,15-16,20-21H2,1H3,(H,39,40)/b14-13+/t22-,30-/m1/s1.
What are the key properties of benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate?
benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate has a molecular weight of 623.59 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 135001595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).