tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate

C24H29ClF3NO4S — CID 22287553

IUPACtert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate
SMILESCC(CC(O)C(CO)NC(=O)OC(C)(C)C)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H29ClF3NO4S/c1-14(10-21(31)20(13-30)29-22(32)33-23(2,3)4)18-9-8-17(12-19(18)25)34-16-7-5-6-15(11-16)24(26,27)28/h5-9,11-12,14,20-21,30-31H,10,13H2,1-4H3,(H,29,32)
InChIKeyWRJVCWHFHBONHY-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate

tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate (PubChem CID 22287553) has the molecular formula C24H29ClF3NO4S and a molecular weight of 520.01 g/mol. Its IUPAC name is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate
PubChem CID22287553
Molecular FormulaC24H29ClF3NO4S
Molecular Weight520.01 g/mol
Exact Mass519.15
IUPAC Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate
SMILESCC(CC(O)C(CO)NC(=O)OC(C)(C)C)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H29ClF3NO4S/c1-14(10-21(31)20(13-30)29-22(32)33-23(2,3)4)18-9-8-17(12-19(18)25)34-16-7-5-6-15(11-16)24(26,27)28/h5-9,11-12,14,20-21,30-31H,10,13H2,1-4H3,(H,29,32)
InChIKeyWRJVCWHFHBONHY-UHFFFAOYSA-N
XLogP6.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-t-Butoxycarbonylamino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol
CID 23078141
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
CID 23399176
tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030314
tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 25030315
ethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030316
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030321
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25030544
(+/-)-5-[2-Chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methoxycarbonylamino-2-methylpentan-1-ol
CID 58022566
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 58022583
tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 58022586
tert-butyl N-[(2R)-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
CID 58022587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate (CID 22287553) is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate is CC(CC(O)C(CO)NC(=O)OC(C)(C)C)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate?
The InChIKey is WRJVCWHFHBONHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO4S/c1-14(10-21(31)20(13-30)29-22(32)33-23(2,3)4)18-9-8-17(12-19(18)25)34-16-7-5-6-15(11-16)24(26,27)28/h5-9,11-12,14,20-21,30-31H,10,13H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate?
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate has a molecular weight of 520.01 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,3-dihydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 22287553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).