5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid

C22H23ClF3NO4S — CID 67048769

IUPAC5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid
SMILESCCOC(=O)NC(C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)C(=O)O
InChIInChI=1S/C22H23ClF3NO4S/c1-3-31-20(30)27-21(2,19(28)29)11-5-6-14-9-10-17(13-18(14)23)32-16-8-4-7-15(12-16)22(24,25)26/h4,7-10,12-13H,3,5-6,11H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyCGEKTLLSRBBDRF-UHFFFAOYSA-N
MW489.94 g/mol
LogP6.42
Rot. Bonds9

About 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid

5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid (PubChem CID 67048769) has the molecular formula C22H23ClF3NO4S and a molecular weight of 489.94 g/mol. Its IUPAC name is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid
PubChem CID67048769
Molecular FormulaC22H23ClF3NO4S
Molecular Weight489.94 g/mol
Exact Mass489.10
IUPAC Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid
SMILESCCOC(=O)NC(C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)C(=O)O
InChIInChI=1S/C22H23ClF3NO4S/c1-3-31-20(30)27-21(2,19(28)29)11-5-6-14-9-10-17(13-18(14)23)32-16-8-4-7-15(12-16)22(24,25)26/h4,7-10,12-13H,3,5-6,11H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyCGEKTLLSRBBDRF-UHFFFAOYSA-N
XLogP6.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 22287588
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
Ethyl (r)-2-t-butoxycarbonylamino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-propylpentanoate
CID 58022560
(+/-)-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-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
CID 58022585

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid?
The IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid (CID 67048769) is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid is CCOC(=O)NC(C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)C(=O)O.
What is the InChIKey of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid?
The InChIKey is CGEKTLLSRBBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO4S/c1-3-31-20(30)27-21(2,19(28)29)11-5-6-14-9-10-17(13-18(14)23)32-16-8-4-7-15(12-16)22(24,25)26/h4,7-10,12-13H,3,5-6,11H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid?
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid has a molecular weight of 489.94 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 67048769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).