methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate

C21H23ClF3NO3S — CID 58022566

IUPACmethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
SMILESCOC(=O)NC(C)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H23ClF3NO3S/c1-20(13-27,26-19(28)29-2)10-4-5-14-8-9-17(12-18(14)22)30-16-7-3-6-15(11-16)21(23,24)25/h3,6-9,11-12,27H,4-5,10,13H2,1-2H3,(H,26,28)
InChIKeyOEZWAXLJFZDQJL-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.94
Rot. Bonds8

About methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate

methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (PubChem CID 58022566) has the molecular formula C21H23ClF3NO3S and a molecular weight of 461.93 g/mol. Its IUPAC name is methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
PubChem CID58022566
Molecular FormulaC21H23ClF3NO3S
Molecular Weight461.93 g/mol
Exact Mass461.10
IUPAC Namemethyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
SMILESCOC(=O)NC(C)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H23ClF3NO3S/c1-20(13-27,26-19(28)29-2)10-4-5-14-8-9-17(12-18(14)22)30-16-7-3-6-15(11-16)21(23,24)25/h3,6-9,11-12,27H,4-5,10,13H2,1-2H3,(H,26,28)
InChIKeyOEZWAXLJFZDQJL-UHFFFAOYSA-N
XLogP5.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The IUPAC name of methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (CID 58022566) is methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is COC(=O)NC(C)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The InChIKey is OEZWAXLJFZDQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO3S/c1-20(13-27,26-19(28)29-2)10-4-5-14-8-9-17(12-18(14)22)30-16-7-3-6-15(11-16)21(23,24)25/h3,6-9,11-12,27H,4-5,10,13H2,1-2H3,(H,26,28).
What are the key properties of methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate has a molecular weight of 461.93 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 58022566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).