N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide

C18H16F6N2O3S — CID 89045508

IUPACN,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C(c2c(F)ccc(F)c2F)S(=O)(=O)CCC(F)(F)F)cn1
InChIInChI=1S/C18H16F6N2O3S/c1-26(2)17(27)13-6-3-10(9-25-13)16(30(28,29)8-7-18(22,23)24)14-11(19)4-5-12(20)15(14)21/h3-6,9,16H,7-8H2,1-2H3
InChIKeyRXBXOASTWKPWTH-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.66
Rot. Bonds6

About N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide

N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide (PubChem CID 89045508) has the molecular formula C18H16F6N2O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
PubChem CID89045508
Molecular FormulaC18H16F6N2O3S
Molecular Weight454.39 g/mol
Exact Mass454.08
IUPAC NameN,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C(c2c(F)ccc(F)c2F)S(=O)(=O)CCC(F)(F)F)cn1
InChIInChI=1S/C18H16F6N2O3S/c1-26(2)17(27)13-6-3-10(9-25-13)16(30(28,29)8-7-18(22,23)24)14-11(19)4-5-12(20)15(14)21/h3-6,9,16H,7-8H2,1-2H3
InChIKeyRXBXOASTWKPWTH-UHFFFAOYSA-N
XLogP3.66
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
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 N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
The IUPAC name of N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide (CID 89045508) is N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide is CN(C)C(=O)c1ccc(C(c2c(F)ccc(F)c2F)S(=O)(=O)CCC(F)(F)F)cn1.
What is the InChIKey of N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
The InChIKey is RXBXOASTWKPWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S/c1-26(2)17(27)13-6-3-10(9-25-13)16(30(28,29)8-7-18(22,23)24)14-11(19)4-5-12(20)15(14)21/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide has a molecular weight of 454.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89045508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).