N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide

C25H31F3N4O3 — CID 169126699

IUPACN-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
SMILESCc1c(CNC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCNCC2)cccc1C(F)(F)F
InChIInChI=1S/C25H31F3N4O3/c1-16-17(3-2-4-21(16)25(26,27)28)14-30-24(34)20-15-32(19-7-11-35-12-8-19)23(33)13-22(20)31-18-5-9-29-10-6-18/h2-4,13,15,18-19,29,31H,5-12,14H2,1H3,(H,30,34)
InChIKeyAVFPKBQJIGOPQV-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.62
Rot. Bonds6

About N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide

N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide (PubChem CID 169126699) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
PubChem CID169126699
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC NameN-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
SMILESCc1c(CNC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCNCC2)cccc1C(F)(F)F
InChIInChI=1S/C25H31F3N4O3/c1-16-17(3-2-4-21(16)25(26,27)28)14-30-24(34)20-15-32(19-7-11-35-12-8-19)23(33)13-22(20)31-18-5-9-29-10-6-18/h2-4,13,15,18-19,29,31H,5-12,14H2,1H3,(H,30,34)
InChIKeyAVFPKBQJIGOPQV-UHFFFAOYSA-N
XLogP3.62
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide (CID 169126699) is N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide is Cc1c(CNC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCNCC2)cccc1C(F)(F)F.
What is the InChIKey of N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide?
The InChIKey is AVFPKBQJIGOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-16-17(3-2-4-21(16)25(26,27)28)14-30-24(34)20-15-32(19-7-11-35-12-8-19)23(33)13-22(20)31-18-5-9-29-10-6-18/h2-4,13,15,18-19,29,31H,5-12,14H2,1H3,(H,30,34).
What are the key properties of N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide?
N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 169126699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).