2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C23H21F4N3O3S — CID 177358066

IUPAC2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCNCCCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S)c1
InChIInChI=1S/C23H21F4N3O3S/c1-28-8-3-9-32-20-11-15(24)6-7-19(20)33-22-18(10-14(13-29-22)23(25,26)27)21(31)30-16-4-2-5-17(34)12-16/h2,4-7,10-13,28,34H,3,8-9H2,1H3,(H,30,31)
InChIKeyUHPITAMWTICWHT-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.56
Rot. Bonds9

About 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 177358066) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID177358066
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC Name2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCNCCCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S)c1
InChIInChI=1S/C23H21F4N3O3S/c1-28-8-3-9-32-20-11-15(24)6-7-19(20)33-22-18(10-14(13-29-22)23(25,26)27)21(31)30-16-4-2-5-17(34)12-16/h2,4-7,10-13,28,34H,3,8-9H2,1H3,(H,30,31)
InChIKeyUHPITAMWTICWHT-UHFFFAOYSA-N
XLogP5.56
TPSA72.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177357924
ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358352
5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 178083002
2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358169
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151015231
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177358054
2-[(4-fluoro-2-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199071
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide
CID 163361501

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 177358066) is 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CNCCCOc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S)c1.
What is the InChIKey of 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UHPITAMWTICWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c1-28-8-3-9-32-20-11-15(24)6-7-19(20)33-22-18(10-14(13-29-22)23(25,26)27)21(31)30-16-4-2-5-17(34)12-16/h2,4-7,10-13,28,34H,3,8-9H2,1H3,(H,30,31).
What are the key properties of 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 495.50 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177358066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).