1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one

C25H19ClF3N5O — CID 166988263

IUPAC1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one
SMILESCc1nc2ccc(-c3cc4ccc(NCC(F)(F)F)nc4n(-c4ccc(Cl)cc4)c3=O)cc2n1C
InChIInChI=1S/C25H19ClF3N5O/c1-14-31-20-9-3-15(12-21(20)33(14)2)19-11-16-4-10-22(30-13-25(27,28)29)32-23(16)34(24(19)35)18-7-5-17(26)6-8-18/h3-12H,13H2,1-2H3,(H,30,32)
InChIKeyIRQPVRFVHGDDMQ-UHFFFAOYSA-N
MW497.91 g/mol
LogP5.88
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one

1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one (PubChem CID 166988263) has the molecular formula C25H19ClF3N5O and a molecular weight of 497.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one
PubChem CID166988263
Molecular FormulaC25H19ClF3N5O
Molecular Weight497.91 g/mol
Exact Mass497.12
IUPAC Name1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one
SMILESCc1nc2ccc(-c3cc4ccc(NCC(F)(F)F)nc4n(-c4ccc(Cl)cc4)c3=O)cc2n1C
InChIInChI=1S/C25H19ClF3N5O/c1-14-31-20-9-3-15(12-21(20)33(14)2)19-11-16-4-10-22(30-13-25(27,28)29)32-23(16)34(24(19)35)18-7-5-17(26)6-8-18/h3-12H,13H2,1-2H3,(H,30,32)
InChIKeyIRQPVRFVHGDDMQ-UHFFFAOYSA-N
XLogP5.88
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one (CID 166988263) is 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one is Cc1nc2ccc(-c3cc4ccc(NCC(F)(F)F)nc4n(-c4ccc(Cl)cc4)c3=O)cc2n1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one?
The InChIKey is IRQPVRFVHGDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O/c1-14-31-20-9-3-15(12-21(20)33(14)2)19-11-16-4-10-22(30-13-25(27,28)29)32-23(16)34(24(19)35)18-7-5-17(26)6-8-18/h3-12H,13H2,1-2H3,(H,30,32).
What are the key properties of 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one?
1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one has a molecular weight of 497.91 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-one is sourced from PubChem (CID 166988263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).