ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine

C41H51F2N3O — CID 145102164

IUPACethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine
SMILESCC.[H]/N=C/c1cc(/C(=C(\CC)c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(F)cc2C=C)ccc1NC1CCC2CC2CC1
InChIInChI=1S/C39H45F2N3O.C2H6/c1-3-27-21-33(41)10-15-37(27)39(31-9-16-38(32(20-31)23-42)43-34-11-5-29-19-30(29)6-12-34)36(4-2)28-7-13-35(14-8-28)45-18-17-44-24-26(22-40)25-44;1-2/h3,7-10,13-16,20-21,23,26,29-30,34,42-43H,1,4-6,11-12,17-19,22,24-25H2,2H3;1-2H3/b39-36-,42-23+;
InChIKeyUAJPZSDUJZOHKD-QQYQJRMHSA-N
MW639.88 g/mol
LogP10.13
Rot. Bonds13

About ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine

ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine (PubChem CID 145102164) has the molecular formula C41H51F2N3O and a molecular weight of 639.88 g/mol. Its IUPAC name is ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine.

Molecular Properties

Compound Nameethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine
PubChem CID145102164
Molecular FormulaC41H51F2N3O
Molecular Weight639.88 g/mol
Exact Mass639.40
IUPAC Nameethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine
SMILESCC.[H]/N=C/c1cc(/C(=C(\CC)c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(F)cc2C=C)ccc1NC1CCC2CC2CC1
InChIInChI=1S/C39H45F2N3O.C2H6/c1-3-27-21-33(41)10-15-37(27)39(31-9-16-38(32(20-31)23-42)43-34-11-5-29-19-30(29)6-12-34)36(4-2)28-7-13-35(14-8-28)45-18-17-44-24-26(22-40)25-44;1-2/h3,7-10,13-16,20-21,23,26,29-30,34,42-43H,1,4-6,11-12,17-19,22,24-25H2,2H3;1-2H3/b39-36-,42-23+;
InChIKeyUAJPZSDUJZOHKD-QQYQJRMHSA-N
XLogP10.13
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoro-1H-indole;ethane
CID 145372597
tert-butyl 2-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-5-fluoroindole-1-carboxylate
CID 137445371
2-[(E)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1-(1H-indol-2-yl)but-1-en-2-yl]-5-methylcyclohexa-1,3-diene-1-carbonitrile
CID 163735937
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102226
2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol
CID 145199869
[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-[1-methyl-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydroindol-3-yl]methanone
CID 146428151
(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 145199935
5-chloro-1'-[2-[4-(cyclobutylamino)-3-methanimidoylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168998165
1-[2-(4-fluorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 134055069
4-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethoxy]-N,N-diethylbenzamide
CID 77252633
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine?
The IUPAC name of ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine (CID 145102164) is ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine.
What is the SMILES notation for ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine?
The canonical SMILES for ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine is CC.[H]/N=C/c1cc(/C(=C(\CC)c2ccc(OCCN3CC(CF)C3)cc2)c2ccc(F)cc2C=C)ccc1NC1CCC2CC2CC1.
What is the InChIKey of ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine?
The InChIKey is UAJPZSDUJZOHKD-QQYQJRMHSA-N. The full InChI is InChI=1S/C39H45F2N3O.C2H6/c1-3-27-21-33(41)10-15-37(27)39(31-9-16-38(32(20-31)23-42)43-34-11-5-29-19-30(29)6-12-34)36(4-2)28-7-13-35(14-8-28)45-18-17-44-24-26(22-40)25-44;1-2/h3,7-10,13-16,20-21,23,26,29-30,34,42-43H,1,4-6,11-12,17-19,22,24-25H2,2H3;1-2H3/b39-36-,42-23+;.
What are the key properties of ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine?
ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine has a molecular weight of 639.88 g/mol, XLogP of 10.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(Z)-1-(2-ethenyl-4-fluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]but-1-enyl]-2-methanimidoylphenyl]bicyclo[5.1.0]octan-4-amine is sourced from PubChem (CID 145102164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).