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

C16H13Cl2F3N4O — CID 2766871

IUPAC(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H13Cl2F3N4O/c17-12-8-10(16(19,20)21)9-23-14(12)24-4-6-25(7-5-24)15(26)11-2-1-3-22-13(11)18/h1-3,8-9H,4-7H2
InChIKeyTXIZIQXAGFENSP-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.76
Rot. Bonds2

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

(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 2766871) has the molecular formula C16H13Cl2F3N4O and a molecular weight of 405.21 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID2766871
Molecular FormulaC16H13Cl2F3N4O
Molecular Weight405.21 g/mol
Exact Mass404.04
IUPAC Name(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C16H13Cl2F3N4O/c17-12-8-10(16(19,20)21)9-23-14(12)24-4-6-25(7-5-24)15(26)11-2-1-3-22-13(11)18/h1-3,8-9H,4-7H2
InChIKeyTXIZIQXAGFENSP-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
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]-[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]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 24601931
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44756867
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 2766871) is (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cccnc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is TXIZIQXAGFENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O/c17-12-8-10(16(19,20)21)9-23-14(12)24-4-6-25(7-5-24)15(26)11-2-1-3-22-13(11)18/h1-3,8-9H,4-7H2.
What are the key properties of (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 405.21 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2766871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).