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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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).