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

C23H27ClF3NO3S — CID 23078141

IUPACtert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C23H27ClF3NO3S/c1-22(2,3)31-21(30)28-17(14-29)8-4-6-15-10-11-19(13-20(15)24)32-18-9-5-7-16(12-18)23(25,26)27/h5,7,9-13,17,29H,4,6,8,14H2,1-3H3,(H,28,30)
InChIKeyHCVINJLUXNTAPT-UHFFFAOYSA-N
MW489.99 g/mol
LogP6.72
Rot. Bonds8

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

tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate (PubChem CID 23078141) has the molecular formula C23H27ClF3NO3S and a molecular weight of 489.99 g/mol. Its IUPAC name is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate
PubChem CID23078141
Molecular FormulaC23H27ClF3NO3S
Molecular Weight489.99 g/mol
Exact Mass489.14
IUPAC Nametert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C23H27ClF3NO3S/c1-22(2,3)31-21(30)28-17(14-29)8-4-6-15-10-11-19(13-20(15)24)32-18-9-5-7-16(12-18)23(25,26)27/h5,7,9-13,17,29H,4,6,8,14H2,1-3H3,(H,28,30)
InChIKeyHCVINJLUXNTAPT-UHFFFAOYSA-N
XLogP6.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-hydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate (CID 23078141) is tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(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-hydroxypentan-2-yl]carbamate?
The InChIKey is HCVINJLUXNTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3NO3S/c1-22(2,3)31-21(30)28-17(14-29)8-4-6-15-10-11-19(13-20(15)24)32-18-9-5-7-16(12-18)23(25,26)27/h5,7,9-13,17,29H,4,6,8,14H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate?
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate has a molecular weight of 489.99 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 23078141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).