N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide

C18H16F6N2O2S — CID 75447518

IUPACN-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCCC(NC(=O)c1cccnc1SC(F)(F)F)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F6N2O2S/c1-2-13(14(27)10-5-7-11(8-6-10)17(19,20)21)26-15(28)12-4-3-9-25-16(12)29-18(22,23)24/h3-9,13-14,27H,2H2,1H3,(H,26,28)
InChIKeyHVFFAMQQQADFSN-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.95
Rot. Bonds6

About N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide

N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 75447518) has the molecular formula C18H16F6N2O2S and a molecular weight of 438.39 g/mol. Its IUPAC name is N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID75447518
Molecular FormulaC18H16F6N2O2S
Molecular Weight438.39 g/mol
Exact Mass438.08
IUPAC NameN-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCCC(NC(=O)c1cccnc1SC(F)(F)F)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F6N2O2S/c1-2-13(14(27)10-5-7-11(8-6-10)17(19,20)21)26-15(28)12-4-3-9-25-16(12)29-18(22,23)24/h3-9,13-14,27H,2H2,1H3,(H,26,28)
InChIKeyHVFFAMQQQADFSN-UHFFFAOYSA-N
XLogP4.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide (CID 75447518) is N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide is CCC(NC(=O)c1cccnc1SC(F)(F)F)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is HVFFAMQQQADFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O2S/c1-2-13(14(27)10-5-7-11(8-6-10)17(19,20)21)26-15(28)12-4-3-9-25-16(12)29-18(22,23)24/h3-9,13-14,27H,2H2,1H3,(H,26,28).
What are the key properties of N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 438.39 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 75447518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).