3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal

C24H22F3N3O3 — CID 126676672

IUPAC3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal
SMILESO=CCCN1CCc2nc(-c3ccc(OCc4cccc(OC(F)(F)F)c4)cc3)ncc2C1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-21-4-1-3-17(13-21)16-32-20-7-5-18(6-8-20)23-28-14-19-15-30(10-2-12-31)11-9-22(19)29-23/h1,3-8,12-14H,2,9-11,15-16H2
InChIKeyJTSYKZOQSWYWHU-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.57
Rot. Bonds8

About 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal

3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal (PubChem CID 126676672) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal.

Molecular Properties

Compound Name3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal
PubChem CID126676672
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal
SMILESO=CCCN1CCc2nc(-c3ccc(OCc4cccc(OC(F)(F)F)c4)cc3)ncc2C1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)33-21-4-1-3-17(13-21)16-32-20-7-5-18(6-8-20)23-28-14-19-15-30(10-2-12-31)11-9-22(19)29-23/h1,3-8,12-14H,2,9-11,15-16H2
InChIKeyJTSYKZOQSWYWHU-UHFFFAOYSA-N
XLogP4.57
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetic acid
CID 126619259
6-(2-methylbutyl)-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 151823640
4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126619093
methyl 1-[2-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]cyclopropane-1-carboxylate
CID 126630221
2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 150392044
3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
CID 126618661
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
ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619164
ethyl 3-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619181
2-pyrimidin-2-yl-6-[3-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 121456074
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618787

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal?
The IUPAC name of 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal (CID 126676672) is 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal.
What is the SMILES notation for 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal?
The canonical SMILES for 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal is O=CCCN1CCc2nc(-c3ccc(OCc4cccc(OC(F)(F)F)c4)cc3)ncc2C1.
What is the InChIKey of 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal?
The InChIKey is JTSYKZOQSWYWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)33-21-4-1-3-17(13-21)16-32-20-7-5-18(6-8-20)23-28-14-19-15-30(10-2-12-31)11-9-22(19)29-23/h1,3-8,12-14H,2,9-11,15-16H2.
What are the key properties of 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal?
3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal has a molecular weight of 457.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanal is sourced from PubChem (CID 126676672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).