3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide

C21H26FN3O2 — CID 125156131

IUPAC3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCCC[C@H]1CO)c1cccc(-c2ccncc2F)c1
InChIInChI=1S/C21H26FN3O2/c22-20-14-23-10-8-19(20)16-5-3-6-17(13-16)21(27)24-9-4-12-25-11-2-1-7-18(25)15-26/h3,5-6,8,10,13-14,18,26H,1-2,4,7,9,11-12,15H2,(H,24,27)/t18-/m0/s1
InChIKeyIQGUDFCUJNYESP-SFHVURJKSA-N
MW371.46 g/mol
LogP2.85
Rot. Bonds7

About 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide

3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide (PubChem CID 125156131) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
PubChem CID125156131
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCCC[C@H]1CO)c1cccc(-c2ccncc2F)c1
InChIInChI=1S/C21H26FN3O2/c22-20-14-23-10-8-19(20)16-5-3-6-17(13-16)21(27)24-9-4-12-25-11-2-1-7-18(25)15-26/h3,5-6,8,10,13-14,18,26H,1-2,4,7,9,11-12,15H2,(H,24,27)/t18-/m0/s1
InChIKeyIQGUDFCUJNYESP-SFHVURJKSA-N
XLogP2.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridin-4-ylbenzamide
CID 125163852
3-(4-fluoro-2-methylphenyl)-N-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
CID 126450240
N-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(2-oxo-1H-pyridin-3-yl)benzamide
CID 125157558
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 100629368
[1-[2-[(3-fluoro-4-pyridinyl)amino]ethyl]piperidin-2-yl]methanol
CID 134711273
3-(3-fluoro-4-pyridinyl)-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 118787820
4-(5-fluoro-2-hydroxyphenyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
CID 119074698
4-(6-cyano-3-pyridinyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 126437733
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 95086304
N-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-4-pyrazolo[1,5-a]pyridin-3-ylbenzamide
CID 125446361
4-(2-fluorophenyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]piperazine-1-carboxamide
CID 126449328
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methoxypyridine-4-carboxamide
CID 131945804

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
The IUPAC name of 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide (CID 125156131) is 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide.
What is the SMILES notation for 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
The canonical SMILES for 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide is O=C(NCCCN1CCCC[C@H]1CO)c1cccc(-c2ccncc2F)c1.
What is the InChIKey of 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
The InChIKey is IQGUDFCUJNYESP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-20-14-23-10-8-19(20)16-5-3-6-17(13-16)21(27)24-9-4-12-25-11-2-1-7-18(25)15-26/h3,5-6,8,10,13-14,18,26H,1-2,4,7,9,11-12,15H2,(H,24,27)/t18-/m0/s1.
What are the key properties of 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide?
3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyridinyl)-N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 125156131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).