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

C25H24F3N3O3 — CID 126618811

IUPAC3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)cc1COc1ccc(-c2ncc3c(n2)CCN(CCC(=O)O)C3)cc1
InChIInChI=1S/C25H24F3N3O3/c1-16-2-5-20(25(26,27)28)12-18(16)15-34-21-6-3-17(4-7-21)24-29-13-19-14-31(11-9-23(32)33)10-8-22(19)30-24/h2-7,12-13H,8-11,14-15H2,1H3,(H,32,33)
InChIKeyXOZKJMCSIVUNPY-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.88
Rot. Bonds7

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

3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid (PubChem CID 126618811) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
PubChem CID126618811
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)cc1COc1ccc(-c2ncc3c(n2)CCN(CCC(=O)O)C3)cc1
InChIInChI=1S/C25H24F3N3O3/c1-16-2-5-20(25(26,27)28)12-18(16)15-34-21-6-3-17(4-7-21)24-29-13-19-14-31(11-9-23(32)33)10-8-22(19)30-24/h2-7,12-13H,8-11,14-15H2,1H3,(H,32,33)
InChIKeyXOZKJMCSIVUNPY-UHFFFAOYSA-N
XLogP4.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid (CID 126618811) is 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid is Cc1ccc(C(F)(F)F)cc1COc1ccc(-c2ncc3c(n2)CCN(CCC(=O)O)C3)cc1.
What is the InChIKey of 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The InChIKey is XOZKJMCSIVUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-16-2-5-20(25(26,27)28)12-18(16)15-34-21-6-3-17(4-7-21)24-29-13-19-14-31(11-9-23(32)33)10-8-22(19)30-24/h2-7,12-13H,8-11,14-15H2,1H3,(H,32,33).
What are the key properties of 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 126618811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).