5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile

C31H44FN3S — CID 69366975

IUPAC5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile
SMILESCCC(CCCN1CCN(CCCC2(c3ccc(F)cc3)CCCCC2)CC1)c1cc(C#N)c(C)s1
InChIInChI=1S/C31H44FN3S/c1-3-26(30-23-27(24-33)25(2)36-30)9-7-17-34-19-21-35(22-20-34)18-8-16-31(14-5-4-6-15-31)28-10-12-29(32)13-11-28/h10-13,23,26H,3-9,14-22H2,1-2H3
InChIKeyUNDMSSOKUBVTOS-UHFFFAOYSA-N
MW509.78 g/mol
LogP7.64
Rot. Bonds11

About 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile

5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile (PubChem CID 69366975) has the molecular formula C31H44FN3S and a molecular weight of 509.78 g/mol. Its IUPAC name is 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile
PubChem CID69366975
Molecular FormulaC31H44FN3S
Molecular Weight509.78 g/mol
Exact Mass509.32
IUPAC Name5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile
SMILESCCC(CCCN1CCN(CCCC2(c3ccc(F)cc3)CCCCC2)CC1)c1cc(C#N)c(C)s1
InChIInChI=1S/C31H44FN3S/c1-3-26(30-23-27(24-33)25(2)36-30)9-7-17-34-19-21-35(22-20-34)18-8-16-31(14-5-4-6-15-31)28-10-12-29(32)13-11-28/h10-13,23,26H,3-9,14-22H2,1-2H3
InChIKeyUNDMSSOKUBVTOS-UHFFFAOYSA-N
XLogP7.64
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile?
The IUPAC name of 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile (CID 69366975) is 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile?
The canonical SMILES for 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile is CCC(CCCN1CCN(CCCC2(c3ccc(F)cc3)CCCCC2)CC1)c1cc(C#N)c(C)s1.
What is the InChIKey of 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile?
The InChIKey is UNDMSSOKUBVTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3S/c1-3-26(30-23-27(24-33)25(2)36-30)9-7-17-34-19-21-35(22-20-34)18-8-16-31(14-5-4-6-15-31)28-10-12-29(32)13-11-28/h10-13,23,26H,3-9,14-22H2,1-2H3.
What are the key properties of 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile?
5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile has a molecular weight of 509.78 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[3-[1-(4-fluorophenyl)cyclohexyl]propyl]piperazin-1-yl]hexan-3-yl]-2-methylthiophene-3-carbonitrile is sourced from PubChem (CID 69366975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).