(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride

C17H18Cl3F3N4O — CID 119946107

IUPAC(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4O.2ClH/c18-13-9-11(17(19,20)21)10-23-15(13)24-5-7-25(8-6-24)16(26)12-3-1-2-4-14(12)22;;/h1-4,9-10H,5-8,22H2;2*1H
InChIKeyXFYDVWYERHRBJY-UHFFFAOYSA-N
MW457.71 g/mol
LogP4.14
Rot. Bonds2

About (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119946107) has the molecular formula C17H18Cl3F3N4O and a molecular weight of 457.71 g/mol. Its IUPAC name is (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119946107
Molecular FormulaC17H18Cl3F3N4O
Molecular Weight457.71 g/mol
Exact Mass456.05
IUPAC Name(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4O.2ClH/c18-13-9-11(17(19,20)21)10-23-15(13)24-5-7-25(8-6-24)16(26)12-3-1-2-4-14(12)22;;/h1-4,9-10H,5-8,22H2;2*1H
InChIKeyXFYDVWYERHRBJY-UHFFFAOYSA-N
XLogP4.14
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.71
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1,3-benzodioxol-4-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55817272
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-phenyl-2-(trifluoromethyl)-1H-imidazol-5-yl]methanone
CID 51361137
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
CID 30450826

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride (CID 119946107) is (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is XFYDVWYERHRBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O.2ClH/c18-13-9-11(17(19,20)21)10-23-15(13)24-5-7-25(8-6-24)16(26)12-3-1-2-4-14(12)22;;/h1-4,9-10H,5-8,22H2;2*1H.
What are the key properties of (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 457.71 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119946107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).