N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide

C26H26F3N3O2S — CID 135170050

IUPACN-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N3CCOCC3c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C26H26F3N3O2S/c1-2-35-22-10-3-18(4-11-22)15-31-25(33)20-7-12-24(30-16-20)32-13-14-34-17-23(32)19-5-8-21(9-6-19)26(27,28)29/h3-12,16,23H,2,13-15,17H2,1H3,(H,31,33)
InChIKeyHJCZLGDJRCOLEG-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.72
Rot. Bonds7

About N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide (PubChem CID 135170050) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide
PubChem CID135170050
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc(N3CCOCC3c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C26H26F3N3O2S/c1-2-35-22-10-3-18(4-11-22)15-31-25(33)20-7-12-24(30-16-20)32-13-14-34-17-23(32)19-5-8-21(9-6-19)26(27,28)29/h3-12,16,23H,2,13-15,17H2,1H3,(H,31,33)
InChIKeyHJCZLGDJRCOLEG-UHFFFAOYSA-N
XLogP5.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide (CID 135170050) is N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2ccc(N3CCOCC3c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide?
The InChIKey is HJCZLGDJRCOLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c1-2-35-22-10-3-18(4-11-22)15-31-25(33)20-7-12-24(30-16-20)32-13-14-34-17-23(32)19-5-8-21(9-6-19)26(27,28)29/h3-12,16,23H,2,13-15,17H2,1H3,(H,31,33).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135170050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).