4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile

C21H17F3N4O2S — CID 21081954

IUPAC4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1c(OCC(F)(F)F)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H17F3N4O2S/c22-21(23,24)13-30-19-15(12-25)18(14-4-1-2-5-16(14)26-19)27-7-9-28(10-8-27)20(29)17-6-3-11-31-17/h1-6,11H,7-10,13H2
InChIKeyXVYCLMVPYPBYRG-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.07
Rot. Bonds4

About 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile

4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (PubChem CID 21081954) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
PubChem CID21081954
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile
SMILESN#Cc1c(OCC(F)(F)F)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H17F3N4O2S/c22-21(23,24)13-30-19-15(12-25)18(14-4-1-2-5-16(14)26-19)27-7-9-28(10-8-27)20(29)17-6-3-11-31-17/h1-6,11H,7-10,13H2
InChIKeyXVYCLMVPYPBYRG-UHFFFAOYSA-N
XLogP4.07
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile (CID 21081954) is 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is N#Cc1c(OCC(F)(F)F)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
The InChIKey is XVYCLMVPYPBYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c22-21(23,24)13-30-19-15(12-25)18(14-4-1-2-5-16(14)26-19)27-7-9-28(10-8-27)20(29)17-6-3-11-31-17/h1-6,11H,7-10,13H2.
What are the key properties of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile?
4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile has a molecular weight of 446.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 21081954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).