1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one

C34H37F3N4O — CID 56642289

IUPAC1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C34H37F3N4O/c1-33(2,3)27-13-9-25(10-14-27)24-39-19-21-40(22-20-39)32(42)18-17-29-23-31(41(38-29)30-7-5-4-6-8-30)26-11-15-28(16-12-26)34(35,36)37/h4-16,23H,17-22,24H2,1-3H3
InChIKeyHPPIMWYSQVFHBZ-UHFFFAOYSA-N
MW574.69 g/mol
LogP7.13
Rot. Bonds7

About 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one

1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one (PubChem CID 56642289) has the molecular formula C34H37F3N4O and a molecular weight of 574.69 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one
PubChem CID56642289
Molecular FormulaC34H37F3N4O
Molecular Weight574.69 g/mol
Exact Mass574.29
IUPAC Name1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C34H37F3N4O/c1-33(2,3)27-13-9-25(10-14-27)24-39-19-21-40(22-20-39)32(42)18-17-29-23-31(41(38-29)30-7-5-4-6-8-30)26-11-15-28(16-12-26)34(35,36)37/h4-16,23H,17-22,24H2,1-3H3
InChIKeyHPPIMWYSQVFHBZ-UHFFFAOYSA-N
XLogP7.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one
CID 56642287
3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 56642147
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
N-methyl-4-[3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 42572717
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278687
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452
N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577458
3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42692066
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one (CID 56642289) is 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one is CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(C(F)(F)F)cc4)n(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one?
The InChIKey is HPPIMWYSQVFHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O/c1-33(2,3)27-13-9-25(10-14-27)24-39-19-21-40(22-20-39)32(42)18-17-29-23-31(41(38-29)30-7-5-4-6-8-30)26-11-15-28(16-12-26)34(35,36)37/h4-16,23H,17-22,24H2,1-3H3.
What are the key properties of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one?
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one has a molecular weight of 574.69 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 56642289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).