2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H28F3N5O2 — CID 66688555

IUPAC2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C26H28F3N5O2/c1-34-12-8-18(9-13-34)17-36-23-14-19(7-11-30-23)16-32-24-22(6-3-10-31-24)25(35)33-21-5-2-4-20(15-21)26(27,28)29/h2-7,10-11,14-15,18H,8-9,12-13,16-17H2,1H3,(H,31,32)(H,33,35)
InChIKeyPXJUTLYGHPFFMO-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.08
Rot. Bonds8

About 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 66688555) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID66688555
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C26H28F3N5O2/c1-34-12-8-18(9-13-34)17-36-23-14-19(7-11-30-23)16-32-24-22(6-3-10-31-24)25(35)33-21-5-2-4-20(15-21)26(27,28)29/h2-7,10-11,14-15,18H,8-9,12-13,16-17H2,1H3,(H,31,32)(H,33,35)
InChIKeyPXJUTLYGHPFFMO-UHFFFAOYSA-N
XLogP5.08
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 66688555) is 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCC(COc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1.
What is the InChIKey of 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PXJUTLYGHPFFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-34-12-8-18(9-13-34)17-36-23-14-19(7-11-30-23)16-32-24-22(6-3-10-31-24)25(35)33-21-5-2-4-20(15-21)26(27,28)29/h2-7,10-11,14-15,18H,8-9,12-13,16-17H2,1H3,(H,31,32)(H,33,35).
What are the key properties of 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66688555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).