4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide

C18H16F6N2O3S — CID 25221477

IUPAC4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C(N)=O)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C18H16F6N2O3S/c1-9-7-13(17(25)27)26-8-10(9)16(14-11(19)3-4-12(20)15(14)21)30(28,29)6-2-5-18(22,23)24/h3-4,7-8,16H,2,5-6H2,1H3,(H2,25,27)
InChIKeyKPAWVYAWUJZZSV-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.75
Rot. Bonds7

About 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide

4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide (PubChem CID 25221477) has the molecular formula C18H16F6N2O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
PubChem CID25221477
Molecular FormulaC18H16F6N2O3S
Molecular Weight454.39 g/mol
Exact Mass454.08
IUPAC Name4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C(N)=O)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C18H16F6N2O3S/c1-9-7-13(17(25)27)26-8-10(9)16(14-11(19)3-4-12(20)15(14)21)30(28,29)6-2-5-18(22,23)24/h3-4,7-8,16H,2,5-6H2,1H3,(H2,25,27)
InChIKeyKPAWVYAWUJZZSV-UHFFFAOYSA-N
XLogP3.75
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide (CID 25221477) is 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide is Cc1cc(C(N)=O)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
The InChIKey is KPAWVYAWUJZZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S/c1-9-7-13(17(25)27)26-8-10(9)16(14-11(19)3-4-12(20)15(14)21)30(28,29)6-2-5-18(22,23)24/h3-4,7-8,16H,2,5-6H2,1H3,(H2,25,27).
What are the key properties of 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide has a molecular weight of 454.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4,4,4-trifluorobutylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25221477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).