benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate

C29H30F3NO3 — CID 58238960

IUPACbenzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate
SMILESC=CC[C@](CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F3NO3/c1-4-15-28(25-13-9-6-10-14-25,33-27(34)35-19-23-11-7-5-8-12-23)20-36-22(3)24-16-21(2)17-26(18-24)29(30,31)32/h4-14,16-18,22H,1,15,19-20H2,2-3H3,(H,33,34)/t22-,28-/m1/s1
InChIKeyKBXWYHOAYWEKSH-SKCUWOTOSA-N
MW497.56 g/mol
LogP7.49
Rot. Bonds10

About benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate

benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate (PubChem CID 58238960) has the molecular formula C29H30F3NO3 and a molecular weight of 497.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate
PubChem CID58238960
Molecular FormulaC29H30F3NO3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Namebenzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate
SMILESC=CC[C@](CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F3NO3/c1-4-15-28(25-13-9-6-10-14-25,33-27(34)35-19-23-11-7-5-8-12-23)20-36-22(3)24-16-21(2)17-26(18-24)29(30,31)32/h4-14,16-18,22H,1,15,19-20H2,2-3H3,(H,33,34)/t22-,28-/m1/s1
InChIKeyKBXWYHOAYWEKSH-SKCUWOTOSA-N
XLogP7.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
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CID 22360926
Phenylmethyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,4-dihydro-2-phenyl-1(2H)-pyridinecarboxylate
CID 58633913
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
CID 89090977
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 89091109
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8-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 44215724
[(1R)-2,2,2-trifluoro-1-naphthalen-1-ylethyl] N-[(1R)-1-phenylethyl]carbamate
CID 134880379
[(1S)-2,2,2-trifluoro-1-naphthalen-1-ylethyl] N-[(1R)-1-phenylethyl]carbamate
CID 134880380
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate (CID 58238960) is benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate is C=CC[C@](CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate?
The InChIKey is KBXWYHOAYWEKSH-SKCUWOTOSA-N. The full InChI is InChI=1S/C29H30F3NO3/c1-4-15-28(25-13-9-6-10-14-25,33-27(34)35-19-23-11-7-5-8-12-23)20-36-22(3)24-16-21(2)17-26(18-24)29(30,31)32/h4-14,16-18,22H,1,15,19-20H2,2-3H3,(H,33,34)/t22-,28-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate?
benzyl N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate has a molecular weight of 497.56 g/mol, XLogP of 7.49, 10 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-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 58238960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).