9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C24H19ClF3N3O — CID 158122612

IUPAC9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Cl)cc3c2n1-c1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N3O/c25-16-5-7-20-18(12-16)23-15(14-29-20)4-9-22(32)31(23)17-6-8-21(19(13-17)24(26,27)28)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2
InChIKeyDKYPFTRNJGSTQU-UHFFFAOYSA-N
MW457.88 g/mol
LogP6.20
Rot. Bonds2

About 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 158122612) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID158122612
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Cl)cc3c2n1-c1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N3O/c25-16-5-7-20-18(12-16)23-15(14-29-20)4-9-22(32)31(23)17-6-8-21(19(13-17)24(26,27)28)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2
InChIKeyDKYPFTRNJGSTQU-UHFFFAOYSA-N
XLogP6.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525213
2-(6-methoxy-3-pyridinyl)-10-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 122642333
9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123619906
2-(6-methylsulfonyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71479386
1-[4-amino-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 158320825
N-[5-[9-oxo-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-h][1,5]naphthyridin-2-yl]-2-pyridinyl]acetamide
CID 71112973
2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 118077901
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2-one
CID 51351032
1-[4-(7-bicyclo[4.1.0]hept-2-enylmethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridin-2-one
CID 163898383
1-(4-fluorophenyl)-9-methylbenzo[h][1,6]naphthyridin-2-one
CID 118148099
N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 58525163
9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 161454999

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 158122612) is 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(Cl)cc3c2n1-c1ccc(N2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is DKYPFTRNJGSTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c25-16-5-7-20-18(12-16)23-15(14-29-20)4-9-22(32)31(23)17-6-8-21(19(13-17)24(26,27)28)30-10-2-1-3-11-30/h4-9,12-14H,1-3,10-11H2.
What are the key properties of 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 457.88 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 158122612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).