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

C24H29ClF3NO4S — CID 23399176

IUPACtert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(32)29-23(14-30,15-31)11-5-6-16-9-10-19(13-20(16)25)34-18-8-4-7-17(12-18)24(26,27)28/h4,7-10,12-13,30-31H,5-6,11,14-15H2,1-3H3,(H,29,32)
InChIKeyAIQXQYNHLXKKDL-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.08
Rot. Bonds9

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

tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate (PubChem CID 23399176) 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-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
PubChem CID23399176
Molecular FormulaC24H29ClF3NO4S
Molecular Weight520.01 g/mol
Exact Mass519.15
IUPAC Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(32)29-23(14-30,15-31)11-5-6-16-9-10-19(13-20(16)25)34-18-8-4-7-17(12-18)24(26,27)28/h4,7-10,12-13,30-31H,5-6,11,14-15H2,1-3H3,(H,29,32)
InChIKeyAIQXQYNHLXKKDL-UHFFFAOYSA-N
XLogP6.08
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate (CID 23399176) is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
The InChIKey is AIQXQYNHLXKKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(32)29-23(14-30,15-31)11-5-6-16-9-10-19(13-20(16)25)34-18-8-4-7-17(12-18)24(26,27)28/h4,7-10,12-13,30-31H,5-6,11,14-15H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate has a molecular weight of 520.01 g/mol, XLogP of 6.08, 9 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-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate is sourced from PubChem (CID 23399176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).