tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline

C47H40F4N2O11 — CID 160882169

IUPACtetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCC1=C(C)C2(C(Nc3ccccc3)c3ccc(F)cc3)C=C[C@@H]1O2.CC1=C(C)C2(C(Nc3ccccc3)c3ccc(OC(F)(F)F)cc3)C=C[C@@H]1O2.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H20F3NO2.C21H20FNO.4CO2/c1-14-15(2)21(13-12-19(14)28-21)20(26-17-6-4-3-5-7-17)16-8-10-18(11-9-16)27-22(23,24)25;1-14-15(2)21(13-12-19(14)24-21)20(16-8-10-17(22)11-9-16)23-18-6-4-3-5-7-18;4*2-1-3/h3-13,19-20,26H,1-2H3;3-13,19-20,23H,1-2H3;;;;/t2*19-,20?,21?;;;;/m00..../s1
InChIKeySNEFIOGKTMHIOX-WWLDADBPSA-N
MW884.83 g/mol
LogP8.47
Rot. Bonds9

About tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline

tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 160882169) has the molecular formula C47H40F4N2O11 and a molecular weight of 884.83 g/mol. Its IUPAC name is tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Nametetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID160882169
Molecular FormulaC47H40F4N2O11
Molecular Weight884.83 g/mol
Exact Mass884.26
IUPAC Nametetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCC1=C(C)C2(C(Nc3ccccc3)c3ccc(F)cc3)C=C[C@@H]1O2.CC1=C(C)C2(C(Nc3ccccc3)c3ccc(OC(F)(F)F)cc3)C=C[C@@H]1O2.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H20F3NO2.C21H20FNO.4CO2/c1-14-15(2)21(13-12-19(14)28-21)20(26-17-6-4-3-5-7-17)16-8-10-18(11-9-16)27-22(23,24)25;1-14-15(2)21(13-12-19(14)24-21)20(16-8-10-17(22)11-9-16)23-18-6-4-3-5-7-18;4*2-1-3/h3-13,19-20,26H,1-2H3;3-13,19-20,23H,1-2H3;;;;/t2*19-,20?,21?;;;;/m00..../s1
InChIKeySNEFIOGKTMHIOX-WWLDADBPSA-N
XLogP8.47
TPSA188.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.83
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline with MolForge

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Related Compounds

[(4R,5S)-3-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-5-yl]methyl N-(4-fluorophenyl)carbamate
CID 24994006
(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine
CID 70558097
[3-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-5-yl]methyl N-(4-fluorophenyl)carbamate
CID 74382080
N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 118667246
N-[5,5-bis(4-fluorophenyl)-2-methyl-1-(4-prop-2-enoxyphenyl)pent-4-enyl]-4-fluoroaniline
CID 131982590
tert-butyl 2-[[2-[3-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-(4-methoxyphenyl)methyl]anilino]-3,4-dioxocyclobuten-1-yl]amino]acetate
CID 139881567
[(3S,6R)-6-[2-[2-fluoro-6-(methylamino)phenyl]ethyl]morpholin-3-yl]methyl formate;(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanal;methanamine;2,2,2-trifluoro-N-methylethanamine
CID 144589298
bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 158988845
N-[(4-fluorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]aniline;4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 160778104
[4-[1-Anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
CID 165157288
N,N'-bis(4-fluorophenyl)-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine
CID 53350151
(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 102040193

Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 160882169) is tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline is CC1=C(C)C2(C(Nc3ccccc3)c3ccc(F)cc3)C=C[C@@H]1O2.CC1=C(C)C2(C(Nc3ccccc3)c3ccc(OC(F)(F)F)cc3)C=C[C@@H]1O2.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is SNEFIOGKTMHIOX-WWLDADBPSA-N. The full InChI is InChI=1S/C22H20F3NO2.C21H20FNO.4CO2/c1-14-15(2)21(13-12-19(14)28-21)20(26-17-6-4-3-5-7-17)16-8-10-18(11-9-16)27-22(23,24)25;1-14-15(2)21(13-12-19(14)24-21)20(16-8-10-17(22)11-9-16)23-18-6-4-3-5-7-18;4*2-1-3/h3-13,19-20,26H,1-2H3;3-13,19-20,23H,1-2H3;;;;/t2*19-,20?,21?;;;;/m00..../s1.
What are the key properties of tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline?
tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 884.83 g/mol, XLogP of 8.47, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline;N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-[4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 160882169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).