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

C22H17ClF3N3O — CID 86281948

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESCc1nc2c(c(-c3ccccc3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C22H17ClF3N3O/c1-13-27-18-12-29(11-10-15(18)20(28-13)14-6-3-2-4-7-14)21(30)16-8-5-9-17(19(16)23)22(24,25)26/h2-9H,10-12H2,1H3
InChIKeyXSYVNAPPMKTXKO-UHFFFAOYSA-N
MW431.85 g/mol
LogP5.32
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (PubChem CID 86281948) has the molecular formula C22H17ClF3N3O and a molecular weight of 431.85 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
PubChem CID86281948
Molecular FormulaC22H17ClF3N3O
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
SMILESCc1nc2c(c(-c3ccccc3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C22H17ClF3N3O/c1-13-27-18-12-29(11-10-15(18)20(28-13)14-6-3-2-4-7-14)21(30)16-8-5-9-17(19(16)23)22(24,25)26/h2-9H,10-12H2,1H3
InChIKeyXSYVNAPPMKTXKO-UHFFFAOYSA-N
XLogP5.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.32
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]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone (CID 86281948) is [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-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]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is Cc1nc2c(c(-c3ccccc3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
The InChIKey is XSYVNAPPMKTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O/c1-13-27-18-12-29(11-10-15(18)20(28-13)14-6-3-2-4-7-14)21(30)16-8-5-9-17(19(16)23)22(24,25)26/h2-9H,10-12H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone has a molecular weight of 431.85 g/mol, XLogP of 5.32, 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]-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone is sourced from PubChem (CID 86281948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).