3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile

C22H21FN2O3 — CID 147621051

IUPAC3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
SMILESC=CC(=O)N1CC[C@H](Oc2cc(C#N)cc(-c3ccccc3OC)c2)[C@@H](F)C1
InChIInChI=1S/C22H21FN2O3/c1-3-22(26)25-9-8-21(19(23)14-25)28-17-11-15(13-24)10-16(12-17)18-6-4-5-7-20(18)27-2/h3-7,10-12,19,21H,1,8-9,14H2,2H3/t19-,21-/m0/s1
InChIKeyGDWIGHRWBZINGZ-FPOVZHCZSA-N
MW380.42 g/mol
LogP3.74
Rot. Bonds5

About 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile

3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile (PubChem CID 147621051) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
PubChem CID147621051
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
SMILESC=CC(=O)N1CC[C@H](Oc2cc(C#N)cc(-c3ccccc3OC)c2)[C@@H](F)C1
InChIInChI=1S/C22H21FN2O3/c1-3-22(26)25-9-8-21(19(23)14-25)28-17-11-15(13-24)10-16(12-17)18-6-4-5-7-20(18)27-2/h3-7,10-12,19,21H,1,8-9,14H2,2H3/t19-,21-/m0/s1
InChIKeyGDWIGHRWBZINGZ-FPOVZHCZSA-N
XLogP3.74
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587243
3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
CID 147963463
3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 159360922
tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
CID 154587108
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
1-[4-[4-chloro-3-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-(4-chloro-3-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one;N,N-dimethyl-3-(1-prop-2-enoylpiperidin-4-yl)oxybenzamide;1-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-(3-methoxy-5-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one;4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 157078634
3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile
CID 153207331
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
(E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one
CID 174119592
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086213

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
The IUPAC name of 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile (CID 147621051) is 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile.
What is the SMILES notation for 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
The canonical SMILES for 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile is C=CC(=O)N1CC[C@H](Oc2cc(C#N)cc(-c3ccccc3OC)c2)[C@@H](F)C1.
What is the InChIKey of 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
The InChIKey is GDWIGHRWBZINGZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-3-22(26)25-9-8-21(19(23)14-25)28-17-11-15(13-24)10-16(12-17)18-6-4-5-7-20(18)27-2/h3-7,10-12,19,21H,1,8-9,14H2,2H3/t19-,21-/m0/s1.
What are the key properties of 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile?
3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile has a molecular weight of 380.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile is sourced from PubChem (CID 147621051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).