3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C29H30F3N3O3 — CID 59414996

IUPAC3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C(CC1CCCO1)C(F)(F)F)C2
InChIInChI=1S/C29H30F3N3O3/c1-19-33-25-18-34(28(37)24(29(30,31)32)17-22-13-8-16-38-22)15-14-23(25)27(36)35(19)26(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22,24,26H,8,13-18H2,1H3
InChIKeyGMQNJNVVTIGKGH-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.82
Rot. Bonds6

About 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59414996) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59414996
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C(CC1CCCO1)C(F)(F)F)C2
InChIInChI=1S/C29H30F3N3O3/c1-19-33-25-18-34(28(37)24(29(30,31)32)17-22-13-8-16-38-22)15-14-23(25)27(36)35(19)26(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22,24,26H,8,13-18H2,1H3
InChIKeyGMQNJNVVTIGKGH-UHFFFAOYSA-N
XLogP4.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59414996) is 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C(CC1CCCO1)C(F)(F)F)C2.
What is the InChIKey of 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GMQNJNVVTIGKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-19-33-25-18-34(28(37)24(29(30,31)32)17-22-13-8-16-38-22)15-14-23(25)27(36)35(19)26(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,22,24,26H,8,13-18H2,1H3.
What are the key properties of 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 525.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-7-[3,3,3-trifluoro-2-(oxolan-2-ylmethyl)propanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59414996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).