3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile

C23H25FN2O3S — CID 159360922

IUPAC3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
SMILESCOc1ccccc1-c1cc(C#N)cc(O[C@@H]2CCN(C(=O)CCSC)C[C@@H]2F)c1
InChIInChI=1S/C23H25FN2O3S/c1-28-21-6-4-3-5-19(21)17-11-16(14-25)12-18(13-17)29-22-7-9-26(15-20(22)24)23(27)8-10-30-2/h3-6,11-13,20,22H,7-10,15H2,1-2H3/t20-,22+/m0/s1
InChIKeyYOLHUASPQCJPCF-RBBKRZOGSA-N
MW428.53 g/mol
LogP4.30
Rot. Bonds7

About 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile

3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile (PubChem CID 159360922) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
PubChem CID159360922
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
SMILESCOc1ccccc1-c1cc(C#N)cc(O[C@@H]2CCN(C(=O)CCSC)C[C@@H]2F)c1
InChIInChI=1S/C23H25FN2O3S/c1-28-21-6-4-3-5-19(21)17-11-16(14-25)12-18(13-17)29-22-7-9-26(15-20(22)24)23(27)8-10-30-2/h3-6,11-13,20,22H,7-10,15H2,1-2H3/t20-,22+/m0/s1
InChIKeyYOLHUASPQCJPCF-RBBKRZOGSA-N
XLogP4.30
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 147621051
3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
CID 147963463
1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587243
tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
CID 154587108
1-[4-(2-methoxyphenyl)benzoyl]-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
CID 134803596
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
N-[4-[3-cyano-4-[3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]formamide
CID 129270870

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
The IUPAC name of 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile (CID 159360922) is 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile.
What is the SMILES notation for 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
The canonical SMILES for 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile is COc1ccccc1-c1cc(C#N)cc(O[C@@H]2CCN(C(=O)CCSC)C[C@@H]2F)c1.
What is the InChIKey of 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
The InChIKey is YOLHUASPQCJPCF-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-28-21-6-4-3-5-19(21)17-11-16(14-25)12-18(13-17)29-22-7-9-26(15-20(22)24)23(27)8-10-30-2/h3-6,11-13,20,22H,7-10,15H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile has a molecular weight of 428.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile is sourced from PubChem (CID 159360922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).