4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile

C27H21F3N4O3S — CID 69479047

IUPAC4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile
SMILESN#Cc1c(OCc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H21F3N4O3S/c28-27(29,30)37-19-9-7-18(8-10-19)17-36-25-21(16-31)24(20-4-1-2-5-22(20)32-25)33-11-13-34(14-12-33)26(35)23-6-3-15-38-23/h1-10,15H,11-14,17H2
InChIKeyAPDCBPSIICBRLW-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.61
Rot. Bonds6

About 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile

4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile (PubChem CID 69479047) has the molecular formula C27H21F3N4O3S and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile
PubChem CID69479047
Molecular FormulaC27H21F3N4O3S
Molecular Weight538.55 g/mol
Exact Mass538.13
IUPAC Name4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile
SMILESN#Cc1c(OCc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H21F3N4O3S/c28-27(29,30)37-19-9-7-18(8-10-19)17-36-25-21(16-31)24(20-4-1-2-5-22(20)32-25)33-11-13-34(14-12-33)26(35)23-6-3-15-38-23/h1-10,15H,11-14,17H2
InChIKeyAPDCBPSIICBRLW-UHFFFAOYSA-N
XLogP5.61
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile (CID 69479047) is 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile is N#Cc1c(OCc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile?
The InChIKey is APDCBPSIICBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3S/c28-27(29,30)37-19-9-7-18(8-10-19)17-36-25-21(16-31)24(20-4-1-2-5-22(20)32-25)33-11-13-34(14-12-33)26(35)23-6-3-15-38-23/h1-10,15H,11-14,17H2.
What are the key properties of 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile?
4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile has a molecular weight of 538.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 69479047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).