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

C28H22F3N3O2 — CID 134792618

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-c2nc(-c3ccccc3)nc3c2CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C28H22F3N3O2/c1-36-22-13-9-18(10-14-22)25-23-17-34(27(35)20-7-11-21(12-8-20)28(29,30)31)16-15-24(23)32-26(33-25)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3
InChIKeySNWALWVVKNWSMA-UHFFFAOYSA-N
MW489.50 g/mol
LogP6.04
Rot. Bonds4

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

[4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134792618) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134792618
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name[4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-c2nc(-c3ccccc3)nc3c2CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIInChI=1S/C28H22F3N3O2/c1-36-22-13-9-18(10-14-22)25-23-17-34(27(35)20-7-11-21(12-8-20)28(29,30)31)16-15-24(23)32-26(33-25)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3
InChIKeySNWALWVVKNWSMA-UHFFFAOYSA-N
XLogP6.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134792618) is [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(-c2nc(-c3ccccc3)nc3c2CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SNWALWVVKNWSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/c1-36-22-13-9-18(10-14-22)25-23-17-34(27(35)20-7-11-21(12-8-20)28(29,30)31)16-15-24(23)32-26(33-25)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 489.50 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134792618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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