2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide

C23H28F3N3O2 — CID 56742468

IUPAC2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)NC(=O)c1ccnc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C23H28F3N3O2/c1-16(2)28-21(31)18-6-9-27-20(13-18)29-10-7-22(15-30,8-11-29)14-17-4-3-5-19(12-17)23(24,25)26/h3-6,9,12-13,16,30H,7-8,10-11,14-15H2,1-2H3,(H,28,31)
InChIKeyXSMOLEHDAXTLSJ-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.06
Rot. Bonds6

About 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide

2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide (PubChem CID 56742468) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide
PubChem CID56742468
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)NC(=O)c1ccnc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C23H28F3N3O2/c1-16(2)28-21(31)18-6-9-27-20(13-18)29-10-7-22(15-30,8-11-29)14-17-4-3-5-19(12-17)23(24,25)26/h3-6,9,12-13,16,30H,7-8,10-11,14-15H2,1-2H3,(H,28,31)
InChIKeyXSMOLEHDAXTLSJ-UHFFFAOYSA-N
XLogP4.06
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide (CID 56742468) is 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide is CC(C)NC(=O)c1ccnc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
The InChIKey is XSMOLEHDAXTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-16(2)28-21(31)18-6-9-27-20(13-18)29-10-7-22(15-30,8-11-29)14-17-4-3-5-19(12-17)23(24,25)26/h3-6,9,12-13,16,30H,7-8,10-11,14-15H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 56742468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).