2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde

C24H21F3N4O3 — CID 171510938

IUPAC2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde
SMILESCn1cnnc1CC1(c2cccc(CC3C=C4C(C(F)(F)F)=CC(C=O)=CN4C3=O)c2)COC1
InChIInChI=1S/C24H21F3N4O3/c1-30-14-28-29-21(30)9-23(12-34-13-23)18-4-2-3-15(6-18)5-17-8-20-19(24(25,26)27)7-16(11-32)10-31(20)22(17)33/h2-4,6-8,10-11,14,17H,5,9,12-13H2,1H3
InChIKeyFMCVIABVLNTDFI-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.80
Rot. Bonds6

About 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde

2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde (PubChem CID 171510938) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde.

Molecular Properties

Compound Name2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde
PubChem CID171510938
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde
SMILESCn1cnnc1CC1(c2cccc(CC3C=C4C(C(F)(F)F)=CC(C=O)=CN4C3=O)c2)COC1
InChIInChI=1S/C24H21F3N4O3/c1-30-14-28-29-21(30)9-23(12-34-13-23)18-4-2-3-15(6-18)5-17-8-20-19(24(25,26)27)7-16(11-32)10-31(20)22(17)33/h2-4,6-8,10-11,14,17H,5,9,12-13H2,1H3
InChIKeyFMCVIABVLNTDFI-UHFFFAOYSA-N
XLogP2.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde?
The IUPAC name of 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde (CID 171510938) is 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde.
What is the SMILES notation for 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde?
The canonical SMILES for 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde is Cn1cnnc1CC1(c2cccc(CC3C=C4C(C(F)(F)F)=CC(C=O)=CN4C3=O)c2)COC1.
What is the InChIKey of 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde?
The InChIKey is FMCVIABVLNTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-30-14-28-29-21(30)9-23(12-34-13-23)18-4-2-3-15(6-18)5-17-8-20-19(24(25,26)27)7-16(11-32)10-31(20)22(17)33/h2-4,6-8,10-11,14,17H,5,9,12-13H2,1H3.
What are the key properties of 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde?
2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde has a molecular weight of 470.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]methyl]-3-oxo-8-(trifluoromethyl)-2H-indolizine-6-carbaldehyde is sourced from PubChem (CID 171510938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).