ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate

C24H27ClF3NO5S — CID 25029593

IUPACethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
SMILESCCOC(=O)N[C@](C)(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl)C(=O)OCC
InChIInChI=1S/C24H27ClF3NO5S/c1-4-33-21(30)23(3,29-22(31)34-5-2)13-7-8-16-11-12-19(15-20(16)25)35(32)18-10-6-9-17(14-18)24(26,27)28/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,29,31)/t23-,35?/m1/s1
InChIKeyZNFOEXPGTSNHRV-MMHRDOBHSA-N
MW534.00 g/mol
LogP5.92
Rot. Bonds10

About ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate

ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate (PubChem CID 25029593) has the molecular formula C24H27ClF3NO5S and a molecular weight of 534.00 g/mol. Its IUPAC name is ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
PubChem CID25029593
Molecular FormulaC24H27ClF3NO5S
Molecular Weight534.00 g/mol
Exact Mass533.13
IUPAC Nameethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
SMILESCCOC(=O)N[C@](C)(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl)C(=O)OCC
InChIInChI=1S/C24H27ClF3NO5S/c1-4-33-21(30)23(3,29-22(31)34-5-2)13-7-8-16-11-12-19(15-20(16)25)35(32)18-10-6-9-17(14-18)24(26,27)28/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,29,31)/t23-,35?/m1/s1
InChIKeyZNFOEXPGTSNHRV-MMHRDOBHSA-N
XLogP5.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
CID 25029594
ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25029834
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
CID 143781759
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
1-(4-fluorophenyl)sulfinyl-3-(trifluoromethyl)benzene
CID 14816295
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196798
diethyl 2-acetamido-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 23201589
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
The IUPAC name of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate (CID 25029593) is ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate.
What is the SMILES notation for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
The canonical SMILES for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate is CCOC(=O)N[C@](C)(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
The InChIKey is ZNFOEXPGTSNHRV-MMHRDOBHSA-N. The full InChI is InChI=1S/C24H27ClF3NO5S/c1-4-33-21(30)23(3,29-22(31)34-5-2)13-7-8-16-11-12-19(15-20(16)25)35(32)18-10-6-9-17(14-18)24(26,27)28/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,29,31)/t23-,35?/m1/s1.
What are the key properties of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate has a molecular weight of 534.00 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate is sourced from PubChem (CID 25029593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).