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

C26H31ClF3NO4S — CID 67287487

IUPACtert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CC[C@@](CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClF3NO4S/c1-6-12-25(16-32,31-23(33)35-24(2,3)4)13-11-17-7-9-19(15-20(17)27)36-22-14-18(26(28,29)30)8-10-21(22)34-5/h6-10,14-15,32H,1,11-13,16H2,2-5H3,(H,31,33)/t25-/m0/s1
InChIKeyUQXGCFMNJZZYIF-VWLOTQADSA-N
MW546.05 g/mol
LogP7.28
Rot. Bonds10

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

tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate (PubChem CID 67287487) has the molecular formula C26H31ClF3NO4S and a molecular weight of 546.05 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
PubChem CID67287487
Molecular FormulaC26H31ClF3NO4S
Molecular Weight546.05 g/mol
Exact Mass545.16
IUPAC Nametert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CC[C@@](CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClF3NO4S/c1-6-12-25(16-32,31-23(33)35-24(2,3)4)13-11-17-7-9-19(15-20(17)27)36-22-14-18(26(28,29)30)8-10-21(22)34-5/h6-10,14-15,32H,1,11-13,16H2,2-5H3,(H,31,33)/t25-/m0/s1
InChIKeyUQXGCFMNJZZYIF-VWLOTQADSA-N
XLogP7.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.05
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
CID 67287828
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67287699
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
CID 88547626
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
CID 67288260
2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
CID 163455342
tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
CID 67076983
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
CID 67287351
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate (CID 67287487) is tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate is C=CC[C@@](CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
The InChIKey is UQXGCFMNJZZYIF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31ClF3NO4S/c1-6-12-25(16-32,31-23(33)35-24(2,3)4)13-11-17-7-9-19(15-20(17)27)36-22-14-18(26(28,29)30)8-10-21(22)34-5/h6-10,14-15,32H,1,11-13,16H2,2-5H3,(H,31,33)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate has a molecular weight of 546.05 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate is sourced from PubChem (CID 67287487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).