4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile

C14H20F2N6O2S — CID 58561907

IUPAC4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCn1cc(S(=O)(=O)N2CCN(C3(C#N)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C14H20F2N6O2S/c1-20-10-12(18-19-20)25(23,24)22-8-6-21(7-9-22)13(11-17)2-4-14(15,16)5-3-13/h10H,2-9H2,1H3
InChIKeySAHCYUAPYPMTGP-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.59
Rot. Bonds3

About 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile

4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 58561907) has the molecular formula C14H20F2N6O2S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
PubChem CID58561907
Molecular FormulaC14H20F2N6O2S
Molecular Weight374.42 g/mol
Exact Mass374.13
IUPAC Name4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCn1cc(S(=O)(=O)N2CCN(C3(C#N)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C14H20F2N6O2S/c1-20-10-12(18-19-20)25(23,24)22-8-6-21(7-9-22)13(11-17)2-4-14(15,16)5-3-13/h10H,2-9H2,1H3
InChIKeySAHCYUAPYPMTGP-UHFFFAOYSA-N
XLogP0.59
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile (CID 58561907) is 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile is Cn1cc(S(=O)(=O)N2CCN(C3(C#N)CCC(F)(F)CC3)CC2)nn1.
What is the InChIKey of 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is SAHCYUAPYPMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O2S/c1-20-10-12(18-19-20)25(23,24)22-8-6-21(7-9-22)13(11-17)2-4-14(15,16)5-3-13/h10H,2-9H2,1H3.
What are the key properties of 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 58561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).