N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide

C27H24F4N2O5S — CID 139430931

IUPACN-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide
SMILESCCCS(=O)(=O)C(c1ccc(C#N)c(C(F)(F)F)c1)C(O)(CNC(=O)c1ccccc1O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N2O5S/c1-2-13-39(37,38)24(17-7-8-18(15-32)22(14-17)27(29,30)31)26(36,19-9-11-20(28)12-10-19)16-33-25(35)21-5-3-4-6-23(21)34/h3-12,14,24,34,36H,2,13,16H2,1H3,(H,33,35)
InChIKeyKZZZUKAYXNAJED-UHFFFAOYSA-N
MW564.56 g/mol
LogP4.61
Rot. Bonds9

About N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide

N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide (PubChem CID 139430931) has the molecular formula C27H24F4N2O5S and a molecular weight of 564.56 g/mol. Its IUPAC name is N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide
PubChem CID139430931
Molecular FormulaC27H24F4N2O5S
Molecular Weight564.56 g/mol
Exact Mass564.13
IUPAC NameN-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide
SMILESCCCS(=O)(=O)C(c1ccc(C#N)c(C(F)(F)F)c1)C(O)(CNC(=O)c1ccccc1O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N2O5S/c1-2-13-39(37,38)24(17-7-8-18(15-32)22(14-17)27(29,30)31)26(36,19-9-11-20(28)12-10-19)16-33-25(35)21-5-3-4-6-23(21)34/h3-12,14,24,34,36H,2,13,16H2,1H3,(H,33,35)
InChIKeyKZZZUKAYXNAJED-UHFFFAOYSA-N
XLogP4.61
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2-hydroxypropyl)benzamide
CID 11639166
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
2-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 73053171
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
N'-[2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide
CID 67523141
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
CID 118712923
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 11668233
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
CID 135213497
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
N-[[2-fluoro-5-(4-fluorophenoxy)-4-methylphenyl]methyl]-2-hydroxybenzamide
CID 173133157
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide (CID 139430931) is N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide is CCCS(=O)(=O)C(c1ccc(C#N)c(C(F)(F)F)c1)C(O)(CNC(=O)c1ccccc1O)c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide?
The InChIKey is KZZZUKAYXNAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O5S/c1-2-13-39(37,38)24(17-7-8-18(15-32)22(14-17)27(29,30)31)26(36,19-9-11-20(28)12-10-19)16-33-25(35)21-5-3-4-6-23(21)34/h3-12,14,24,34,36H,2,13,16H2,1H3,(H,33,35).
What are the key properties of N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide?
N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide has a molecular weight of 564.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-2-hydroxy-3-propylsulfonylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 139430931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).