1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine

C23H31F3N4 — CID 45488939

IUPAC1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine
SMILESCCCN1CCC(N2CCCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C23H31F3N4/c1-2-10-29-12-8-20(9-13-29)30-11-4-6-18(16-30)22-21(15-27-28-22)17-5-3-7-19(14-17)23(24,25)26/h3,5,7,14-15,18,20H,2,4,6,8-13,16H2,1H3,(H,27,28)
InChIKeyDSMJHVXJRXSNAS-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.15
Rot. Bonds5

About 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine

1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine (PubChem CID 45488939) has the molecular formula C23H31F3N4 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine.

Molecular Properties

Compound Name1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine
PubChem CID45488939
Molecular FormulaC23H31F3N4
Molecular Weight420.52 g/mol
Exact Mass420.25
IUPAC Name1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine
SMILESCCCN1CCC(N2CCCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C23H31F3N4/c1-2-10-29-12-8-20(9-13-29)30-11-4-6-18(16-30)22-21(15-27-28-22)17-5-3-7-19(14-17)23(24,25)26/h3,5,7,14-15,18,20H,2,4,6,8-13,16H2,1H3,(H,27,28)
InChIKeyDSMJHVXJRXSNAS-UHFFFAOYSA-N
XLogP5.15
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine?
The IUPAC name of 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine (CID 45488939) is 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine.
What is the SMILES notation for 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine?
The canonical SMILES for 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine is CCCN1CCC(N2CCCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine?
The InChIKey is DSMJHVXJRXSNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4/c1-2-10-29-12-8-20(9-13-29)30-11-4-6-18(16-30)22-21(15-27-28-22)17-5-3-7-19(14-17)23(24,25)26/h3,5,7,14-15,18,20H,2,4,6,8-13,16H2,1H3,(H,27,28).
What are the key properties of 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine?
1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine has a molecular weight of 420.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]piperidine is sourced from PubChem (CID 45488939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).