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

C18H16BrClF3N3O2 — CID 27826513

IUPAC(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1Br
InChIInChI=1S/C18H16BrClF3N3O2/c1-28-15-3-2-11(8-13(15)19)17(27)26-6-4-25(5-7-26)16-14(20)9-12(10-24-16)18(21,22)23/h2-3,8-10H,4-7H2,1H3
InChIKeyNODQDVHXLHWNOA-UHFFFAOYSA-N
MW478.70 g/mol
LogP4.49
Rot. Bonds3

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

(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 27826513) has the molecular formula C18H16BrClF3N3O2 and a molecular weight of 478.70 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID27826513
Molecular FormulaC18H16BrClF3N3O2
Molecular Weight478.70 g/mol
Exact Mass477.01
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1Br
InChIInChI=1S/C18H16BrClF3N3O2/c1-28-15-3-2-11(8-13(15)19)17(27)26-6-4-25(5-7-26)16-14(20)9-12(10-24-16)18(21,22)23/h2-3,8-10H,4-7H2,1H3
InChIKeyNODQDVHXLHWNOA-UHFFFAOYSA-N
XLogP4.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
[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]-(3,5-dichlorophenyl)methanone
CID 26291024
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 46458288
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 55345059
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638
(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46798262

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 27826513) is (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is NODQDVHXLHWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3N3O2/c1-28-15-3-2-11(8-13(15)19)17(27)26-6-4-25(5-7-26)16-14(20)9-12(10-24-16)18(21,22)23/h2-3,8-10H,4-7H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 478.70 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 27826513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).