2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile

C24H20F2N2O2S — CID 174166067

IUPAC2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCCCC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H20F2N2O2S/c1-30-21-8-7-16(12-20(21)26)23-18(15-5-6-17(14-27)19(25)11-15)13-22(31-23)24(29)28-9-3-2-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyMQMXCSQYMONSTG-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.87
Rot. Bonds4

About 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile

2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile (PubChem CID 174166067) has the molecular formula C24H20F2N2O2S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
PubChem CID174166067
Molecular FormulaC24H20F2N2O2S
Molecular Weight438.50 g/mol
Exact Mass438.12
IUPAC Name2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCCCC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H20F2N2O2S/c1-30-21-8-7-16(12-20(21)26)23-18(15-5-6-17(14-27)19(25)11-15)13-22(31-23)24(29)28-9-3-2-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyMQMXCSQYMONSTG-UHFFFAOYSA-N
XLogP5.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile (CID 174166067) is 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile is COc1ccc(-c2sc(C(=O)N3CCCCC3)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile?
The InChIKey is MQMXCSQYMONSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2S/c1-30-21-8-7-16(12-20(21)26)23-18(15-5-6-17(14-27)19(25)11-15)13-22(31-23)24(29)28-9-3-2-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3.
What are the key properties of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile?
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile has a molecular weight of 438.50 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 174166067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).