(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C15H16Cl2F3N3O — CID 51163234

IUPAC(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2F3N3O/c1-13(9-14(13,16)17)12(24)23-6-4-22(5-7-23)11-3-2-10(8-21-11)15(18,19)20/h2-3,8H,4-7,9H2,1H3
InChIKeyWXFQJYOJINPJGD-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.33
Rot. Bonds2

About (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 51163234) has the molecular formula C15H16Cl2F3N3O and a molecular weight of 382.21 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID51163234
Molecular FormulaC15H16Cl2F3N3O
Molecular Weight382.21 g/mol
Exact Mass381.06
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2F3N3O/c1-13(9-14(13,16)17)12(24)23-6-4-22(5-7-23)11-3-2-10(8-21-11)15(18,19)20/h2-3,8H,4-7,9H2,1H3
InChIKeyWXFQJYOJINPJGD-UHFFFAOYSA-N
XLogP3.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30786485
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
[1-(3-fluorophenyl)cyclopentyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55331330
imidazol-1-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4784723
1-[[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27809884

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 51163234) is (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC1(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is WXFQJYOJINPJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2F3N3O/c1-13(9-14(13,16)17)12(24)23-6-4-22(5-7-23)11-3-2-10(8-21-11)15(18,19)20/h2-3,8H,4-7,9H2,1H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 382.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 51163234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).