1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine

C27H22F6N4 — CID 56666903

IUPAC1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine
SMILESFC(F)(F)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(N4CCNCC4)cc3)cc2)cc1
InChIInChI=1S/C27H22F6N4/c28-26(29,30)21-7-5-19(6-8-21)18-1-3-20(4-2-18)24-17-25(27(31,32)33)35-37(24)23-11-9-22(10-12-23)36-15-13-34-14-16-36/h1-12,17,34H,13-16H2
InChIKeyMFMWLMNETVQKDA-UHFFFAOYSA-N
MW516.49 g/mol
LogP6.65
Rot. Bonds4

About 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine

1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine (PubChem CID 56666903) has the molecular formula C27H22F6N4 and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine
PubChem CID56666903
Molecular FormulaC27H22F6N4
Molecular Weight516.49 g/mol
Exact Mass516.17
IUPAC Name1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine
SMILESFC(F)(F)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(N4CCNCC4)cc3)cc2)cc1
InChIInChI=1S/C27H22F6N4/c28-26(29,30)21-7-5-19(6-8-21)18-1-3-20(4-2-18)24-17-25(27(31,32)33)35-37(24)23-11-9-22(10-12-23)36-15-13-34-14-16-36/h1-12,17,34H,13-16H2
InChIKeyMFMWLMNETVQKDA-UHFFFAOYSA-N
XLogP6.65
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 56.65
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 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine (CID 56666903) is 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine is FC(F)(F)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(N4CCNCC4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine?
The InChIKey is MFMWLMNETVQKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4/c28-26(29,30)21-7-5-19(6-8-21)18-1-3-20(4-2-18)24-17-25(27(31,32)33)35-37(24)23-11-9-22(10-12-23)36-15-13-34-14-16-36/h1-12,17,34H,13-16H2.
What are the key properties of 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine?
1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine has a molecular weight of 516.49 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine is sourced from PubChem (CID 56666903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).