1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

C22H21F4N3 — CID 1485743

IUPAC1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
SMILESFc1cccc(CN2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)c1
InChIInChI=1S/C22H21F4N3/c23-19-6-1-3-15(11-19)14-29-9-7-16(8-10-29)20-13-21(28-27-20)17-4-2-5-18(12-17)22(24,25)26/h1-6,11-13,16H,7-10,14H2,(H,27,28)
InChIKeySQNQGGBTQIUKMR-UHFFFAOYSA-N
MW403.42 g/mol
LogP5.61
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (PubChem CID 1485743) has the molecular formula C22H21F4N3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
PubChem CID1485743
Molecular FormulaC22H21F4N3
Molecular Weight403.42 g/mol
Exact Mass403.17
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
SMILESFc1cccc(CN2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)c1
InChIInChI=1S/C22H21F4N3/c23-19-6-1-3-15(11-19)14-29-9-7-16(8-10-29)20-13-21(28-27-20)17-4-2-5-18(12-17)22(24,25)26/h1-6,11-13,16H,7-10,14H2,(H,27,28)
InChIKeySQNQGGBTQIUKMR-UHFFFAOYSA-N
XLogP5.61
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (CID 1485743) is 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is Fc1cccc(CN2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The InChIKey is SQNQGGBTQIUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3/c23-19-6-1-3-15(11-19)14-29-9-7-16(8-10-29)20-13-21(28-27-20)17-4-2-5-18(12-17)22(24,25)26/h1-6,11-13,16H,7-10,14H2,(H,27,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine has a molecular weight of 403.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 1485743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).