6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide

C26H32F3N3O6S — CID 143006270

IUPAC6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
SMILESCCOc1ccc(CCCC(C(=O)N2CCN(S(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(O)C(N)=O)cc1
InChIInChI=1S/C26H32F3N3O6S/c1-2-37-19-8-6-18(7-9-19)4-3-5-22(23(33)24(30)34)25(35)31-14-16-32(17-15-31)39(36)21-12-10-20(11-13-21)38-26(27,28)29/h6-13,22-23,33H,2-5,14-17H2,1H3,(H2,30,34)
InChIKeyHMBHCTNFLOILLK-UHFFFAOYSA-N
MW571.62 g/mol
LogP2.64
Rot. Bonds12

About 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide

6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide (PubChem CID 143006270) has the molecular formula C26H32F3N3O6S and a molecular weight of 571.62 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
PubChem CID143006270
Molecular FormulaC26H32F3N3O6S
Molecular Weight571.62 g/mol
Exact Mass571.20
IUPAC Name6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
SMILESCCOc1ccc(CCCC(C(=O)N2CCN(S(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(O)C(N)=O)cc1
InChIInChI=1S/C26H32F3N3O6S/c1-2-37-19-8-6-18(7-9-19)4-3-5-22(23(33)24(30)34)25(35)31-14-16-32(17-15-31)39(36)21-12-10-20(11-13-21)38-26(27,28)29/h6-13,22-23,33H,2-5,14-17H2,1H3,(H2,30,34)
InChIKeyHMBHCTNFLOILLK-UHFFFAOYSA-N
XLogP2.64
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
CID 70328056
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11547288
(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11685000
(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 87360001
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
CID 7176533
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide?
The IUPAC name of 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide (CID 143006270) is 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide?
The canonical SMILES for 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide is CCOc1ccc(CCCC(C(=O)N2CCN(S(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(O)C(N)=O)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide?
The InChIKey is HMBHCTNFLOILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O6S/c1-2-37-19-8-6-18(7-9-19)4-3-5-22(23(33)24(30)34)25(35)31-14-16-32(17-15-31)39(36)21-12-10-20(11-13-21)38-26(27,28)29/h6-13,22-23,33H,2-5,14-17H2,1H3,(H2,30,34).
What are the key properties of 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide?
6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide has a molecular weight of 571.62 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide is sourced from PubChem (CID 143006270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).