1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine

C24H39F3N4 — CID 162579113

IUPAC1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine
SMILESFC(F)(F)C1CCC(C2CCC(CNC3CCN(CCn4cccn4)CC3)CC2)CC1
InChIInChI=1S/C24H39F3N4/c25-24(26,27)22-8-6-21(7-9-22)20-4-2-19(3-5-20)18-28-23-10-14-30(15-11-23)16-17-31-13-1-12-29-31/h1,12-13,19-23,28H,2-11,14-18H2
InChIKeyNCTHWHPLXUPONL-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.11
Rot. Bonds7

About 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine

1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine (PubChem CID 162579113) has the molecular formula C24H39F3N4 and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine
PubChem CID162579113
Molecular FormulaC24H39F3N4
Molecular Weight440.60 g/mol
Exact Mass440.31
IUPAC Name1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine
SMILESFC(F)(F)C1CCC(C2CCC(CNC3CCN(CCn4cccn4)CC3)CC2)CC1
InChIInChI=1S/C24H39F3N4/c25-24(26,27)22-8-6-21(7-9-22)20-4-2-19(3-5-20)18-28-23-10-14-30(15-11-23)16-17-31-13-1-12-29-31/h1,12-13,19-23,28H,2-11,14-18H2
InChIKeyNCTHWHPLXUPONL-UHFFFAOYSA-N
XLogP5.11
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine?
The IUPAC name of 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine (CID 162579113) is 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine is FC(F)(F)C1CCC(C2CCC(CNC3CCN(CCn4cccn4)CC3)CC2)CC1.
What is the InChIKey of 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine?
The InChIKey is NCTHWHPLXUPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3N4/c25-24(26,27)22-8-6-21(7-9-22)20-4-2-19(3-5-20)18-28-23-10-14-30(15-11-23)16-17-31-13-1-12-29-31/h1,12-13,19-23,28H,2-11,14-18H2.
What are the key properties of 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine?
1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine has a molecular weight of 440.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylethyl)-N-[[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]methyl]piperidin-4-amine is sourced from PubChem (CID 162579113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).