2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile

C21H21FN2O2 — CID 95550185

IUPAC2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C21H21FN2O2/c1-26-20-9-8-18(22)11-19(20)21(25)17-7-4-10-24(14-17)13-16-6-3-2-5-15(16)12-23/h2-3,5-6,8-9,11,17H,4,7,10,13-14H2,1H3/t17-/m0/s1
InChIKeyQQEWSONKYYCMSM-KRWDZBQOSA-N
MW352.41 g/mol
LogP3.80
Rot. Bonds5

About 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile

2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 95550185) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID95550185
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C21H21FN2O2/c1-26-20-9-8-18(22)11-19(20)21(25)17-7-4-10-24(14-17)13-16-6-3-2-5-15(16)12-23/h2-3,5-6,8-9,11,17H,4,7,10,13-14H2,1H3/t17-/m0/s1
InChIKeyQQEWSONKYYCMSM-KRWDZBQOSA-N
XLogP3.80
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186
(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
CID 26331855
(4-chlorophenyl)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42361324
(5-fluoro-2-methoxyphenyl)-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methanone
CID 45206328
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
(5-fluoro-2-methoxyphenyl)-[(3S)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]methanone
CID 42591548
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
(5-fluoro-2-methoxyphenyl)-[(3S)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 42196001
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile (CID 95550185) is 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile is COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccccc2C#N)C1.
What is the InChIKey of 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QQEWSONKYYCMSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-26-20-9-8-18(22)11-19(20)21(25)17-7-4-10-24(14-17)13-16-6-3-2-5-15(16)12-23/h2-3,5-6,8-9,11,17H,4,7,10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile?
2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 352.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95550185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).