tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate

C27H34ClF3NO7PS — CID 67286559

IUPACtert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H34ClF3NO7PS/c1-7-13-26(17-38-40(35,36-5)37-6,32-24(34)39-25(2,3)4)14-12-18-8-10-20(16-21(18)28)41-23-15-19(27(29,30)31)9-11-22(23)33/h7-11,15-16,33H,1,12-14,17H2,2-6H3,(H,32,34)
InChIKeyJVYJQFVTZIVSLK-UHFFFAOYSA-N
MW640.06 g/mol
LogP8.41
Rot. Bonds13

About tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate

tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate (PubChem CID 67286559) has the molecular formula C27H34ClF3NO7PS and a molecular weight of 640.06 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
PubChem CID67286559
Molecular FormulaC27H34ClF3NO7PS
Molecular Weight640.06 g/mol
Exact Mass639.14
IUPAC Nametert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H34ClF3NO7PS/c1-7-13-26(17-38-40(35,36-5)37-6,32-24(34)39-25(2,3)4)14-12-18-8-10-20(16-21(18)28)41-23-15-19(27(29,30)31)9-11-22(23)33/h7-11,15-16,33H,1,12-14,17H2,2-6H3,(H,32,34)
InChIKeyJVYJQFVTZIVSLK-UHFFFAOYSA-N
XLogP8.41
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.06
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
CID 49869062
[(2R)-2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pent-4-enyl] dihydrogen phosphate
CID 49869063
[(2S)-2-amino-4-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
CID 49869064
[2-Amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pent-4-enyl] dihydrogen phosphate
CID 49869341
[2-Amino-4-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl] dihydrogen phosphate
CID 49869342
tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
CID 58022587
tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate
CID 67286549
tert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
CID 67286551
tert-butyl N-[1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate
CID 67286553
(R)-2-allyl-2-t-butoxycarbonylamino-4-[2-chloro-4-(2-hydroxy-5-trifluoromethylphenylthio)phenyl]butan-1-ol
CID 67286969
tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67286972
[(4S)-4-[2-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]phosphonic acid
CID 67287102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate (CID 67286559) is tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate is C=CCC(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate?
The InChIKey is JVYJQFVTZIVSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3NO7PS/c1-7-13-26(17-38-40(35,36-5)37-6,32-24(34)39-25(2,3)4)14-12-18-8-10-20(16-21(18)28)41-23-15-19(27(29,30)31)9-11-22(23)33/h7-11,15-16,33H,1,12-14,17H2,2-6H3,(H,32,34).
What are the key properties of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate?
tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate has a molecular weight of 640.06 g/mol, XLogP of 8.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate is sourced from PubChem (CID 67286559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).