3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one

C26H22ClF3N4O — CID 154495411

IUPAC3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one
SMILESO=c1c2ccccc2cc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1-c1ccccc1
InChIInChI=1S/C26H22ClF3N4O/c27-23-15-19(26(28,29)30)16-31-24(23)33-12-10-32(11-13-33)17-21-14-18-6-4-5-9-22(18)25(35)34(21)20-7-2-1-3-8-20/h1-9,14-16H,10-13,17H2
InChIKeyOTONJJZWQNKPQL-UHFFFAOYSA-N
MW498.94 g/mol
LogP5.38
Rot. Bonds4

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

3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one (PubChem CID 154495411) has the molecular formula C26H22ClF3N4O and a molecular weight of 498.94 g/mol. Its IUPAC name is 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one
PubChem CID154495411
Molecular FormulaC26H22ClF3N4O
Molecular Weight498.94 g/mol
Exact Mass498.14
IUPAC Name3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one
SMILESO=c1c2ccccc2cc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1-c1ccccc1
InChIInChI=1S/C26H22ClF3N4O/c27-23-15-19(26(28,29)30)16-31-24(23)33-12-10-32(11-13-33)17-21-14-18-6-4-5-9-22(18)25(35)34(21)20-7-2-1-3-8-20/h1-9,14-16H,10-13,17H2
InChIKeyOTONJJZWQNKPQL-UHFFFAOYSA-N
XLogP5.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.94
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one (CID 154495411) is 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one is O=c1c2ccccc2cc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1-c1ccccc1.
What is the InChIKey of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one?
The InChIKey is OTONJJZWQNKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O/c27-23-15-19(26(28,29)30)16-31-24(23)33-12-10-32(11-13-33)17-21-14-18-6-4-5-9-22(18)25(35)34(21)20-7-2-1-3-8-20/h1-9,14-16H,10-13,17H2.
What are the key properties of 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one?
3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one has a molecular weight of 498.94 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 154495411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).