ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde

C21H24F3N3O2 — CID 145096231

IUPACethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
SMILESCC.O=Cc1ccc(N2CC3CN(c4ccc(OC(F)(F)F)cc4)CC3C2)nc1
InChIInChI=1S/C19H18F3N3O2.C2H6/c20-19(21,22)27-17-4-2-16(3-5-17)24-8-14-10-25(11-15(14)9-24)18-6-1-13(12-26)7-23-18;1-2/h1-7,12,14-15H,8-11H2;1-2H3
InChIKeyLEESVAGXOKOISJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.39
Rot. Bonds4

About ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde

ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde (PubChem CID 145096231) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
PubChem CID145096231
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Nameethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
SMILESCC.O=Cc1ccc(N2CC3CN(c4ccc(OC(F)(F)F)cc4)CC3C2)nc1
InChIInChI=1S/C19H18F3N3O2.C2H6/c20-19(21,22)27-17-4-2-16(3-5-17)24-8-14-10-25(11-15(14)9-24)18-6-1-13(12-26)7-23-18;1-2/h1-7,12,14-15H,8-11H2;1-2H3
InChIKeyLEESVAGXOKOISJ-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde
CID 121404733
(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 169122874
ethane;(E)-3-(methylideneamino)-2-[(Z)-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyliminomethyl]prop-2-enal
CID 145096191
(6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 121404761
6-(3-fluoropyrrolidin-1-yl)pyridine-3-carbaldehyde
CID 165460442
6-(4-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80638888
6-(4-ethyl-3-methylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80631815
2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethoxy)pyridine
CID 133493218
2-[3-fluoro-4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 121404769
3-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]piperidine
CID 162686588
4-[5-[2-(dimethylamino)aziridin-1-yl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 167212204
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197

Frequently Asked Questions

What is the IUPAC name of ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde?
The IUPAC name of ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde (CID 145096231) is ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde?
The canonical SMILES for ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde is CC.O=Cc1ccc(N2CC3CN(c4ccc(OC(F)(F)F)cc4)CC3C2)nc1.
What is the InChIKey of ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde?
The InChIKey is LEESVAGXOKOISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2.C2H6/c20-19(21,22)27-17-4-2-16(3-5-17)24-8-14-10-25(11-15(14)9-24)18-6-1-13(12-26)7-23-18;1-2/h1-7,12,14-15H,8-11H2;1-2H3.
What are the key properties of ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde?
ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde has a molecular weight of 407.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 145096231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).