3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide

C22H23F4N3O3S — CID 59598193

IUPAC3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide
SMILESCCCCc1nc(C(F)(F)F)ccc1C#CC(=O)NCc1cc(C)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23F4N3O3S/c1-4-5-6-18-16(7-9-19(28-18)22(24,25)26)8-10-20(30)27-13-15-11-14(2)21(17(23)12-15)29-33(3,31)32/h7,9,11-12,29H,4-6,13H2,1-3H3,(H,27,30)
InChIKeyKEODLYVHSFJMSY-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.93
Rot. Bonds7

About 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide

3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide (PubChem CID 59598193) has the molecular formula C22H23F4N3O3S and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide
PubChem CID59598193
Molecular FormulaC22H23F4N3O3S
Molecular Weight485.50 g/mol
Exact Mass485.14
IUPAC Name3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide
SMILESCCCCc1nc(C(F)(F)F)ccc1C#CC(=O)NCc1cc(C)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23F4N3O3S/c1-4-5-6-18-16(7-9-19(28-18)22(24,25)26)8-10-20(30)27-13-15-11-14(2)21(17(23)12-15)29-33(3,31)32/h7,9,11-12,29H,4-6,13H2,1-3H3,(H,27,30)
InChIKeyKEODLYVHSFJMSY-UHFFFAOYSA-N
XLogP3.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide with MolForge

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Related Compounds

(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 142698465
2-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485016
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 59598267
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
2-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 154485011

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide?
The IUPAC name of 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide (CID 59598193) is 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide.
What is the SMILES notation for 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide?
The canonical SMILES for 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide is CCCCc1nc(C(F)(F)F)ccc1C#CC(=O)NCc1cc(C)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide?
The InChIKey is KEODLYVHSFJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3S/c1-4-5-6-18-16(7-9-19(28-18)22(24,25)26)8-10-20(30)27-13-15-11-14(2)21(17(23)12-15)29-33(3,31)32/h7,9,11-12,29H,4-6,13H2,1-3H3,(H,27,30).
What are the key properties of 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide?
3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide has a molecular weight of 485.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]prop-2-ynamide is sourced from PubChem (CID 59598193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).