(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

C30H26F6N2O2 — CID 102040193

IUPAC(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCOc1ccc([C@@H](Nc2ccc(C(F)(F)F)cc2)[C@@H](Nc2ccc(C(F)(F)F)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H26F6N2O2/c1-39-25-15-3-19(4-16-25)27(37-23-11-7-21(8-12-23)29(31,32)33)28(20-5-17-26(40-2)18-6-20)38-24-13-9-22(10-14-24)30(34,35)36/h3-18,27-28,37-38H,1-2H3/t27-,28+
InChIKeyURELJFGMRNZRGO-HNRBIFIRSA-N
MW560.54 g/mol
LogP8.75
Rot. Bonds9

About (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 102040193) has the molecular formula C30H26F6N2O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID102040193
Molecular FormulaC30H26F6N2O2
Molecular Weight560.54 g/mol
Exact Mass560.19
IUPAC Name(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCOc1ccc([C@@H](Nc2ccc(C(F)(F)F)cc2)[C@@H](Nc2ccc(C(F)(F)F)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H26F6N2O2/c1-39-25-15-3-19(4-16-25)27(37-23-11-7-21(8-12-23)29(31,32)33)28(20-5-17-26(40-2)18-6-20)38-24-13-9-22(10-14-24)30(34,35)36/h3-18,27-28,37-38H,1-2H3/t27-,28+
InChIKeyURELJFGMRNZRGO-HNRBIFIRSA-N
XLogP8.75
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine with MolForge

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Related Compounds

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(3,4-Difluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
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[2-(4-tert-Butyl-phenyl)-2-(4-phenyl-piperazin-1-yl)-ethyl]-[2-(4-methoxy-phenyl)-ethyl]-amine
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[2-(4-Methoxy-phenyl)-ethyl]-[2-(4-phenyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 44401088
[2-(4-Methoxy-phenyl)-2-(4-phenyl-piperazin-1-yl)-ethyl]-(2-p-tolyl-ethyl)-amine
CID 44401226
[2-(4-Methoxy-phenyl)-ethyl]-p-tolyl-amine
CID 686951
(4-Fluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2847571
(3-Fluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2848238
4-Methoxy-alpha-((4-methylphenyl)amino)benzeneacetonitrile
CID 3738018
3-(4-methoxyphenyl)-N-(4-methylphenyl)-3-[(trifluoroacetyl)amino]propanamide
CID 4996386
N-[6-fluoro-2-(2-fluoro-4-methoxyphenyl)-1,2-dihydroquinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 44421998

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 102040193) is (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is COc1ccc([C@@H](Nc2ccc(C(F)(F)F)cc2)[C@@H](Nc2ccc(C(F)(F)F)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is URELJFGMRNZRGO-HNRBIFIRSA-N. The full InChI is InChI=1S/C30H26F6N2O2/c1-39-25-15-3-19(4-16-25)27(37-23-11-7-21(8-12-23)29(31,32)33)28(20-5-17-26(40-2)18-6-20)38-24-13-9-22(10-14-24)30(34,35)36/h3-18,27-28,37-38H,1-2H3/t27-,28+.
What are the key properties of (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
(1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 560.54 g/mol, XLogP of 8.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-bis(4-methoxyphenyl)-N,N'-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 102040193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).