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

C27H34ClF3NO7PS — CID 67286551

IUPACtert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CC[C@](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)/t26-/m0/s1
InChIKeyJVYJQFVTZIVSLK-SANMLTNESA-N
MW640.06 g/mol
LogP8.41
Rot. Bonds13

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

tert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate (PubChem CID 67286551) has the molecular formula C27H34ClF3NO7PS and a molecular weight of 640.06 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
PubChem CID67286551
Molecular FormulaC27H34ClF3NO7PS
Molecular Weight640.06 g/mol
Exact Mass639.14
IUPAC Nametert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CC[C@](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)/t26-/m0/s1
InChIKeyJVYJQFVTZIVSLK-SANMLTNESA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-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-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate (CID 67286551) is tert-butyl N-[(3R)-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-[(3R)-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-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate is C=CC[C@](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-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate?
The InChIKey is JVYJQFVTZIVSLK-SANMLTNESA-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)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate?
tert-butyl N-[(3R)-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-[(3R)-1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hex-5-en-3-yl]carbamate is sourced from PubChem (CID 67286551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).