3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile

C20H26FN3O — CID 94064168

IUPAC3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CCCN(C(=O)C2CCN(Cc3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C20H26FN3O/c1-15-3-2-8-24(13-15)20(25)17-6-9-23(10-7-17)14-18-5-4-16(12-22)11-19(18)21/h4-5,11,15,17H,2-3,6-10,13-14H2,1H3/t15-/m0/s1
InChIKeyVARUMRJABSZRKY-HNNXBMFYSA-N
MW343.45 g/mol
LogP3.17
Rot. Bonds3

About 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile

3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 94064168) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID94064168
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CCCN(C(=O)C2CCN(Cc3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C20H26FN3O/c1-15-3-2-8-24(13-15)20(25)17-6-9-23(10-7-17)14-18-5-4-16(12-22)11-19(18)21/h4-5,11,15,17H,2-3,6-10,13-14H2,1H3/t15-/m0/s1
InChIKeyVARUMRJABSZRKY-HNNXBMFYSA-N
XLogP3.17
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807250
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
CID 146078095
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 163357727
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-3-yl]-N-methylmorpholine-4-carboxamide
CID 172892798
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 98772775
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
6-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 17449663

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile (CID 94064168) is 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile is C[C@H]1CCCN(C(=O)C2CCN(Cc3ccc(C#N)cc3F)CC2)C1.
What is the InChIKey of 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is VARUMRJABSZRKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-15-3-2-8-24(13-15)20(25)17-6-9-23(10-7-17)14-18-5-4-16(12-22)11-19(18)21/h4-5,11,15,17H,2-3,6-10,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 343.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 94064168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).