3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C27H23ClF3N3O2 — CID 174626981

IUPAC3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)C1
InChIInChI=1S/C27H23ClF3N3O2/c1-26(2)13-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-23(18)34(15-26)20-8-9-21(22(28)12-20)25-32-24(14-35)36-33-25/h3-12,14,24H,13,15H2,1-2H3,(H,32,33)
InChIKeyAQQAQFYYVCCBSM-UHFFFAOYSA-N
MW513.95 g/mol
LogP6.55
Rot. Bonds4

About 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174626981) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID174626981
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)C1
InChIInChI=1S/C27H23ClF3N3O2/c1-26(2)13-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-23(18)34(15-26)20-8-9-21(22(28)12-20)25-32-24(14-35)36-33-25/h3-12,14,24H,13,15H2,1-2H3,(H,32,33)
InChIKeyAQQAQFYYVCCBSM-UHFFFAOYSA-N
XLogP6.55
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde with MolForge

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Related Compounds

[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium
CID 143907436
1-(4-bromo-3-fluorophenyl)sulfinyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
CID 70943011
1-(4-bromo-3-fluorophenyl)sulfanyl-3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinoline
CID 143907419
3-[2-bromo-4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174585907
4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile
CID 174612544
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
CID 89265158
2-chloro-4-[4-(trifluoromethyl)phenyl]aniline
CID 23626608
3-[2-chloro-4-(trifluoromethyl)phenyl]benzaldehyde
CID 173112639
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 162586281
3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174463067
3-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 134626315
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-ethoxy-N'-hydroxybenzenecarboximidamide
CID 162557953

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174626981) is 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)C1.
What is the InChIKey of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is AQQAQFYYVCCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c1-26(2)13-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-23(18)34(15-26)20-8-9-21(22(28)12-20)25-32-24(14-35)36-33-25/h3-12,14,24H,13,15H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 513.95 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174626981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).