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

C19H19ClF3N3O3 — CID 5299497

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC
InChIInChI=1S/C19H19ClF3N3O3/c1-28-15-4-3-12(9-16(15)29-2)18(27)26-7-5-25(6-8-26)17-14(20)10-13(11-24-17)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyVENKHIVCVFHPFO-UHFFFAOYSA-N
MW429.83 g/mol
LogP3.73
Rot. Bonds4

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

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 5299497) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID5299497
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC
InChIInChI=1S/C19H19ClF3N3O3/c1-28-15-4-3-12(9-16(15)29-2)18(27)26-7-5-25(6-8-26)17-14(20)10-13(11-24-17)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyVENKHIVCVFHPFO-UHFFFAOYSA-N
XLogP3.73
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 5299497) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is VENKHIVCVFHPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3/c1-28-15-4-3-12(9-16(15)29-2)18(27)26-7-5-25(6-8-26)17-14(20)10-13(11-24-17)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 429.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 5299497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).