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

C30H26F6N2O2 — CID 46223762

IUPAC(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCOc1ccc(N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](Nc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F6N2O2/c1-39-25-15-11-23(12-16-25)37-27(19-3-7-21(8-4-19)29(31,32)33)28(38-24-13-17-26(40-2)18-14-24)20-5-9-22(10-6-20)30(34,35)36/h3-18,27-28,37-38H,1-2H3/t27-,28-/m1/s1
InChIKeyQWANGFCIHDYFPI-VSGBNLITSA-N
MW560.54 g/mol
LogP8.75
Rot. Bonds9

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

(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 46223762) has the molecular formula C30H26F6N2O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID46223762
Molecular FormulaC30H26F6N2O2
Molecular Weight560.54 g/mol
Exact Mass560.19
IUPAC Name(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCOc1ccc(N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](Nc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F6N2O2/c1-39-25-15-11-23(12-16-25)37-27(19-3-7-21(8-4-19)29(31,32)33)28(38-24-13-17-26(40-2)18-14-24)20-5-9-22(10-6-20)30(34,35)36/h3-18,27-28,37-38H,1-2H3/t27-,28-/m1/s1
InChIKeyQWANGFCIHDYFPI-VSGBNLITSA-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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 71608922
N-[1-(4-tert-butylphenyl)ethyl]-4-methoxyaniline
CID 10379104
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
N-(difluoromethyl)-4-methoxyaniline
CID 118609343
N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
CID 11575500
4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
CID 11133829
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
N-ethyl-2,2-dimethoxy-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 79492862
3-acetamido-3-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46689046
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 175254129
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 46223762) is (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is COc1ccc(N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](Nc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is QWANGFCIHDYFPI-VSGBNLITSA-N. The full InChI is InChI=1S/C30H26F6N2O2/c1-39-25-15-11-23(12-16-25)37-27(19-3-7-21(8-4-19)29(31,32)33)28(38-24-13-17-26(40-2)18-14-24)20-5-9-22(10-6-20)30(34,35)36/h3-18,27-28,37-38H,1-2H3/t27-,28-/m1/s1.
What are the key properties of (1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-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,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 46223762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).