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

C22H28FN3O2 — CID 56754131

IUPAC2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)NC(=O)c1ccnc(N2CCCC(CO)(Cc3ccccc3F)C2)c1
InChIInChI=1S/C22H28FN3O2/c1-16(2)25-21(28)17-8-10-24-20(12-17)26-11-5-9-22(14-26,15-27)13-18-6-3-4-7-19(18)23/h3-4,6-8,10,12,16,27H,5,9,11,13-15H2,1-2H3,(H,25,28)
InChIKeyOKWQXJCXOXGYID-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.18
Rot. Bonds6

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

2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide (PubChem CID 56754131) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide
PubChem CID56754131
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)NC(=O)c1ccnc(N2CCCC(CO)(Cc3ccccc3F)C2)c1
InChIInChI=1S/C22H28FN3O2/c1-16(2)25-21(28)17-8-10-24-20(12-17)26-11-5-9-22(14-26,15-27)13-18-6-3-4-7-19(18)23/h3-4,6-8,10,12,16,27H,5,9,11,13-15H2,1-2H3,(H,25,28)
InChIKeyOKWQXJCXOXGYID-UHFFFAOYSA-N
XLogP3.18
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide (CID 56754131) is 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide is CC(C)NC(=O)c1ccnc(N2CCCC(CO)(Cc3ccccc3F)C2)c1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
The InChIKey is OKWQXJCXOXGYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-16(2)25-21(28)17-8-10-24-20(12-17)26-11-5-9-22(14-26,15-27)13-18-6-3-4-7-19(18)23/h3-4,6-8,10,12,16,27H,5,9,11,13-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide?
2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide has a molecular weight of 385.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-N-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 56754131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).