bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate

C58H72F6N4O7 — CID 139039635

IUPACbis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.O
InChIInChI=1S/2C29H35F3N2O3.H2O/c2*1-27(2,3)33-17-18-34(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(35)36-7)24(37-25)20-13-15-21(16-14-20)29(30,31)32;/h2*8-16,33H,17-18H2,1-7H3;1H2
InChIKeyZUFRFPXHPNSABZ-UHFFFAOYSA-N
MW1051.22 g/mol
LogP14.00
Rot. Bonds14

About bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate

bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate (PubChem CID 139039635) has the molecular formula C58H72F6N4O7 and a molecular weight of 1051.22 g/mol. Its IUPAC name is bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate.

Molecular Properties

Compound Namebis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate
PubChem CID139039635
Molecular FormulaC58H72F6N4O7
Molecular Weight1051.22 g/mol
Exact Mass1050.53
IUPAC Namebis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.O
InChIInChI=1S/2C29H35F3N2O3.H2O/c2*1-27(2,3)33-17-18-34(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(35)36-7)24(37-25)20-13-15-21(16-14-20)29(30,31)32;/h2*8-16,33H,17-18H2,1-7H3;1H2
InChIKeyZUFRFPXHPNSABZ-UHFFFAOYSA-N
XLogP14.00
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.22
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
CID 102155952
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 135054499
Dimethyl 2-(cyclohexylamino)-5-[2-[5-(cyclohexylamino)-3,4-bis(methoxycarbonyl)furan-2-yl]phenyl]furan-3,4-dicarboxylate
CID 101272687
Dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate
CID 135003326
(E)-3-[3-ethyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-[4-(trifluoromethyl)phenyl]furan-2-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 73504475
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-fluorophenyl)-4-phenylfuran-3-carboxylate
CID 102350089
methyl 4-[2-(benzylamino)-6-methyl-4-oxo-4H-furo[3,2-c]pyran-3-yl]benzoate
CID 8030110
3-Furancarboxylic acid,5-[(1,1-dimethylethyl)[2-[(1,1-dimethylethyl)amino]ethyl]amino]-2,4-diphenyl-,methyl ester
CID 45119698
Dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate
CID 102155953
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-tert-butylphenyl)-4-phenylfuran-3-carboxylate
CID 102350085
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(4-methylphenyl)-4-phenylfuran-3-carboxylate
CID 102350088

Frequently Asked Questions

What is the IUPAC name of bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate?
The IUPAC name of bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate (CID 139039635) is bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate.
What is the SMILES notation for bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate?
The canonical SMILES for bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate is COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.O.
What is the InChIKey of bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate?
The InChIKey is ZUFRFPXHPNSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H35F3N2O3.H2O/c2*1-27(2,3)33-17-18-34(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(35)36-7)24(37-25)20-13-15-21(16-14-20)29(30,31)32;/h2*8-16,33H,17-18H2,1-7H3;1H2.
What are the key properties of bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate?
bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate has a molecular weight of 1051.22 g/mol, XLogP of 14.00, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate is sourced from PubChem (CID 139039635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).