1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine

C21H19ClF4N4 — CID 91120132

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine
SMILESFc1ccccc1C(c1cn[nH]c1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19ClF4N4/c22-18-6-5-15(11-17(18)21(24,25)26)29-7-9-30(10-8-29)20(14-12-27-28-13-14)16-3-1-2-4-19(16)23/h1-6,11-13,20H,7-10H2,(H,27,28)
InChIKeyZZJRJCYOIKDEMO-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.13
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine (PubChem CID 91120132) has the molecular formula C21H19ClF4N4 and a molecular weight of 438.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine
PubChem CID91120132
Molecular FormulaC21H19ClF4N4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine
SMILESFc1ccccc1C(c1cn[nH]c1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19ClF4N4/c22-18-6-5-15(11-17(18)21(24,25)26)29-7-9-30(10-8-29)20(14-12-27-28-13-14)16-3-1-2-4-19(16)23/h1-6,11-13,20H,7-10H2,(H,27,28)
InChIKeyZZJRJCYOIKDEMO-UHFFFAOYSA-N
XLogP5.13
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine (CID 91120132) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine is Fc1ccccc1C(c1cn[nH]c1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine?
The InChIKey is ZZJRJCYOIKDEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4/c22-18-6-5-15(11-17(18)21(24,25)26)29-7-9-30(10-8-29)20(14-12-27-28-13-14)16-3-1-2-4-19(16)23/h1-6,11-13,20H,7-10H2,(H,27,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine has a molecular weight of 438.86 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 91120132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).