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

C26H33ClF3NO4S — CID 67286549

IUPACtert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate
SMILESCCC[C@@](CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClF3NO4S/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/h7-10,14-15,32H,6,11-13,16H2,1-5H3,(H,31,33)/t25-/m0/s1
InChIKeyJXMLKBHCZVZHCC-VWLOTQADSA-N
MW548.07 g/mol
LogP7.51
Rot. Bonds10

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

tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate (PubChem CID 67286549) has the molecular formula C26H33ClF3NO4S and a molecular weight of 548.07 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate
PubChem CID67286549
Molecular FormulaC26H33ClF3NO4S
Molecular Weight548.07 g/mol
Exact Mass547.18
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate
SMILESCCC[C@@](CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClF3NO4S/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/h7-10,14-15,32H,6,11-13,16H2,1-5H3,(H,31,33)/t25-/m0/s1
InChIKeyJXMLKBHCZVZHCC-VWLOTQADSA-N
XLogP7.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate (CID 67286549) is tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate is CCC[C@@](CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate?
The InChIKey is JXMLKBHCZVZHCC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H33ClF3NO4S/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/h7-10,14-15,32H,6,11-13,16H2,1-5H3,(H,31,33)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate has a molecular weight of 548.07 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexan-3-yl]carbamate is sourced from PubChem (CID 67286549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).