cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine

C21H29F3N4 — CID 144513436

IUPACcyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine
SMILESFC(F)(F)c1ccn(-c2ccc(N3CCCCC3)cc2)n1.NC1CCCCC1
InChIInChI=1S/C15H16F3N3.C6H13N/c16-15(17,18)14-8-11-21(19-14)13-6-4-12(5-7-13)20-9-2-1-3-10-20;7-6-4-2-1-3-5-6/h4-8,11H,1-3,9-10H2;6H,1-5,7H2
InChIKeyZPGJOHSFEGUQIW-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.16
Rot. Bonds2

About cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine

cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine (PubChem CID 144513436) has the molecular formula C21H29F3N4 and a molecular weight of 394.49 g/mol. Its IUPAC name is cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine.

Molecular Properties

Compound Namecyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine
PubChem CID144513436
Molecular FormulaC21H29F3N4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Namecyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine
SMILESFC(F)(F)c1ccn(-c2ccc(N3CCCCC3)cc2)n1.NC1CCCCC1
InChIInChI=1S/C15H16F3N3.C6H13N/c16-15(17,18)14-8-11-21(19-14)13-6-4-12(5-7-13)20-9-2-1-3-10-20;7-6-4-2-1-3-5-6/h4-8,11H,1-3,9-10H2;6H,1-5,7H2
InChIKeyZPGJOHSFEGUQIW-UHFFFAOYSA-N
XLogP5.16
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine?
The IUPAC name of cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine (CID 144513436) is cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine.
What is the SMILES notation for cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine?
The canonical SMILES for cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine is FC(F)(F)c1ccn(-c2ccc(N3CCCCC3)cc2)n1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine?
The InChIKey is ZPGJOHSFEGUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3.C6H13N/c16-15(17,18)14-8-11-21(19-14)13-6-4-12(5-7-13)20-9-2-1-3-10-20;7-6-4-2-1-3-5-6/h4-8,11H,1-3,9-10H2;6H,1-5,7H2.
What are the key properties of cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine?
cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine has a molecular weight of 394.49 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine is sourced from PubChem (CID 144513436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).