[2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone

C21H15ClF3N3O — CID 86281292

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccc2)C1
InChIInChI=1S/C21H15ClF3N3O/c22-18-15(7-4-8-16(18)21(23,24)25)20(29)28-10-9-14-17(11-28)26-12-27-19(14)13-5-2-1-3-6-13/h1-8,12H,9-11H2
InChIKeyBSHDGRBQTYGFCG-UHFFFAOYSA-N
MW417.82 g/mol
LogP5.01
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone

[2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (PubChem CID 86281292) has the molecular formula C21H15ClF3N3O and a molecular weight of 417.82 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
PubChem CID86281292
Molecular FormulaC21H15ClF3N3O
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccc2)C1
InChIInChI=1S/C21H15ClF3N3O/c22-18-15(7-4-8-16(18)21(23,24)25)20(29)28-10-9-14-17(11-28)26-12-27-19(14)13-5-2-1-3-6-13/h1-8,12H,9-11H2
InChIKeyBSHDGRBQTYGFCG-UHFFFAOYSA-N
XLogP5.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (CID 86281292) is [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2ccccc2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The InChIKey is BSHDGRBQTYGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O/c22-18-15(7-4-8-16(18)21(23,24)25)20(29)28-10-9-14-17(11-28)26-12-27-19(14)13-5-2-1-3-6-13/h1-8,12H,9-11H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone has a molecular weight of 417.82 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is sourced from PubChem (CID 86281292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).