N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

C23H18F4N4O4 — CID 11591258

IUPACN-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1
InChIInChI=1S/C23H18F4N4O4/c1-28-21(33)17-10-13(8-9-29-17)12-30-16-5-3-2-4-15(16)20(32)31-14-6-7-18-19(11-14)35-23(26,27)22(24,25)34-18/h2-11,30H,12H2,1H3,(H,28,33)(H,31,32)
InChIKeyPWVMCZGSNOHNOQ-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.26
Rot. Bonds6

About N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (PubChem CID 11591258) has the molecular formula C23H18F4N4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
PubChem CID11591258
Molecular FormulaC23H18F4N4O4
Molecular Weight490.41 g/mol
Exact Mass490.13
IUPAC NameN-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1
InChIInChI=1S/C23H18F4N4O4/c1-28-21(33)17-10-13(8-9-29-17)12-30-16-5-3-2-4-15(16)20(32)31-14-6-7-18-19(11-14)35-23(26,27)22(24,25)34-18/h2-11,30H,12H2,1H3,(H,28,33)(H,31,32)
InChIKeyPWVMCZGSNOHNOQ-UHFFFAOYSA-N
XLogP4.26
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (CID 11591258) is N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is CNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1.
What is the InChIKey of N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The InChIKey is PWVMCZGSNOHNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4/c1-28-21(33)17-10-13(8-9-29-17)12-30-16-5-3-2-4-15(16)20(32)31-14-6-7-18-19(11-14)35-23(26,27)22(24,25)34-18/h2-11,30H,12H2,1H3,(H,28,33)(H,31,32).
What are the key properties of N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide has a molecular weight of 490.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 11591258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).