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

C23H33F3N4O2 — CID 145096191

IUPACethane;(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
SMILESC=N/C=C(C=O)\C=N/CN1CC2CN(c3ccc(OC(F)(F)F)cc3)CC2C1.CC.CC
InChIInChI=1S/C19H21F3N4O2.2C2H6/c1-23-6-14(12-27)7-24-13-25-8-15-10-26(11-16(15)9-25)17-2-4-18(5-3-17)28-19(20,21)22;2*1-2/h2-7,12,15-16H,1,8-11,13H2;2*1-2H3/b14-6+,24-7-;;
InChIKeyHAHLIEJJAREKEQ-POQSVWLZSA-N
MW454.54 g/mol
LogP4.82
Rot. Bonds7

About 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

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 (PubChem CID 145096191) has the molecular formula C23H33F3N4O2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID145096191
Molecular FormulaC23H33F3N4O2
Molecular Weight454.54 g/mol
Exact Mass454.26
IUPAC Nameethane;(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
SMILESC=N/C=C(C=O)\C=N/CN1CC2CN(c3ccc(OC(F)(F)F)cc3)CC2C1.CC.CC
InChIInChI=1S/C19H21F3N4O2.2C2H6/c1-23-6-14(12-27)7-24-13-25-8-15-10-26(11-16(15)9-25)17-2-4-18(5-3-17)28-19(20,21)22;2*1-2/h2-7,12,15-16H,1,8-11,13H2;2*1-2H3/b14-6+,24-7-;;
InChIKeyHAHLIEJJAREKEQ-POQSVWLZSA-N
XLogP4.82
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
3-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]piperidine
CID 162686588
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
ethane;1-[4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 142618828
(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide
CID 66997448
4-[[(Z)-2,3-bis(methylideneamino)prop-2-enyl]amino]-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 144601862
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90595606
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 97012164
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenol
CID 70874455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C=C(C=O)\C=N/CN1CC2CN(c3ccc(OC(F)(F)F)cc3)CC2C1.CC.CC.
What is the InChIKey of 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?
The InChIKey is HAHLIEJJAREKEQ-POQSVWLZSA-N. The full InChI is InChI=1S/C19H21F3N4O2.2C2H6/c1-23-6-14(12-27)7-24-13-25-8-15-10-26(11-16(15)9-25)17-2-4-18(5-3-17)28-19(20,21)22;2*1-2/h2-7,12,15-16H,1,8-11,13H2;2*1-2H3/b14-6+,24-7-;;.
What are the key properties of 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?
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 has a molecular weight of 454.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145096191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).