5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile

C17H14F3N3O2 — CID 97160362

IUPAC5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CN2CCNC(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)12-3-1-11(2-4-12)15-16(24)22-7-8-23(15)10-14-6-5-13(9-21)25-14/h1-6,15H,7-8,10H2,(H,22,24)/t15-/m0/s1
InChIKeyMPKYZCKKPWZVNW-HNNXBMFYSA-N
MW349.31 g/mol
LogP2.84
Rot. Bonds3

About 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile

5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile (PubChem CID 97160362) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile
PubChem CID97160362
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CN2CCNC(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)12-3-1-11(2-4-12)15-16(24)22-7-8-23(15)10-14-6-5-13(9-21)25-14/h1-6,15H,7-8,10H2,(H,22,24)/t15-/m0/s1
InChIKeyMPKYZCKKPWZVNW-HNNXBMFYSA-N
XLogP2.84
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile (CID 97160362) is 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile is N#Cc1ccc(CN2CCNC(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile?
The InChIKey is MPKYZCKKPWZVNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)12-3-1-11(2-4-12)15-16(24)22-7-8-23(15)10-14-6-5-13(9-21)25-14/h1-6,15H,7-8,10H2,(H,22,24)/t15-/m0/s1.
What are the key properties of 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile?
5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile has a molecular weight of 349.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carbonitrile is sourced from PubChem (CID 97160362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).