[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C18H18F6N4O — CID 19478987

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18F6N4O/c1-26-14(10-15(25-26)18(22,23)24)16(29)28-7-5-27(6-8-28)11-12-3-2-4-13(9-12)17(19,20)21/h2-4,9-10H,5-8,11H2,1H3
InChIKeyLOGPIVCAWYUCSU-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.42
Rot. Bonds3

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19478987) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19478987
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18F6N4O/c1-26-14(10-15(25-26)18(22,23)24)16(29)28-7-5-27(6-8-28)11-12-3-2-4-13(9-12)17(19,20)21/h2-4,9-10H,5-8,11H2,1H3
InChIKeyLOGPIVCAWYUCSU-UHFFFAOYSA-N
XLogP3.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78893119
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 19478973
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
(4-chloro-1-ethylpyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19279313
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19478987) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cn1nc(C(F)(F)F)cc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is LOGPIVCAWYUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O/c1-26-14(10-15(25-26)18(22,23)24)16(29)28-7-5-27(6-8-28)11-12-3-2-4-13(9-12)17(19,20)21/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 420.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19478987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).