[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone

C26H30F2N4O — CID 42691706

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C26H30F2N4O/c1-18-17-23(32(29-18)26(2,3)4)25(33)31-15-13-30(14-16-31)24(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h5-12,17,24H,13-16H2,1-4H3
InChIKeyYUIPUCXIUFHOIJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.77
Rot. Bonds4

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone (PubChem CID 42691706) has the molecular formula C26H30F2N4O and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
PubChem CID42691706
Molecular FormulaC26H30F2N4O
Molecular Weight452.55 g/mol
Exact Mass452.24
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C26H30F2N4O/c1-18-17-23(32(29-18)26(2,3)4)25(33)31-15-13-30(14-16-31)24(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h5-12,17,24H,13-16H2,1-4H3
InChIKeyYUIPUCXIUFHOIJ-UHFFFAOYSA-N
XLogP4.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 30290633
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
(4-benzhydrylpiperazin-1-yl)-[1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]methanone
CID 42758480
[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23800707
5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide
CID 34452289
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 25093354
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 46705012
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone (CID 42691706) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C(C)(C)C)n1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is YUIPUCXIUFHOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O/c1-18-17-23(32(29-18)26(2,3)4)25(33)31-15-13-30(14-16-31)24(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h5-12,17,24H,13-16H2,1-4H3.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 452.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 42691706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).