N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide

C23H22F3N5O3 — CID 135221235

IUPACN-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)NCC3COCCO3)nc2)c1
InChIInChI=1S/C23H22F3N5O3/c1-14-8-16(10-17(9-14)30-22-27-5-4-20(31-22)23(24,25)26)15-2-3-19(28-11-15)21(32)29-12-18-13-33-6-7-34-18/h2-5,8-11,18H,6-7,12-13H2,1H3,(H,29,32)(H,27,30,31)
InChIKeyJEWVICABVUUFPB-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.75
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide

N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide (PubChem CID 135221235) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
PubChem CID135221235
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)NCC3COCCO3)nc2)c1
InChIInChI=1S/C23H22F3N5O3/c1-14-8-16(10-17(9-14)30-22-27-5-4-20(31-22)23(24,25)26)15-2-3-19(28-11-15)21(32)29-12-18-13-33-6-7-34-18/h2-5,8-11,18H,6-7,12-13H2,1H3,(H,29,32)(H,27,30,31)
InChIKeyJEWVICABVUUFPB-UHFFFAOYSA-N
XLogP3.75
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide (CID 135221235) is N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)NCC3COCCO3)nc2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
The InChIKey is JEWVICABVUUFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-14-8-16(10-17(9-14)30-22-27-5-4-20(31-22)23(24,25)26)15-2-3-19(28-11-15)21(32)29-12-18-13-33-6-7-34-18/h2-5,8-11,18H,6-7,12-13H2,1H3,(H,29,32)(H,27,30,31).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 135221235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).