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

C29H35F3N2O3 — CID 135054499

IUPACmethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C29H35F3N2O3/c1-27(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/h8-16,33H,17-18H2,1-7H3
InChIKeyDDGPWGFKHIAFPO-UHFFFAOYSA-N
MW516.60 g/mol
LogP7.41
Rot. Bonds7

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

methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate (PubChem CID 135054499) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
PubChem CID135054499
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Namemethyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C29H35F3N2O3/c1-27(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/h8-16,33H,17-18H2,1-7H3
InChIKeyDDGPWGFKHIAFPO-UHFFFAOYSA-N
XLogP7.41
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
CID 102155952
Bis(methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate);hydrate
CID 139039635
4-acetyl-2-(N-benzylamino)-5-methyl-3-phenylfuran
CID 15322817
methyl 4-{8-fluoro-2-[(2-methoxyethyl)amino]-4-oxo-4H-furo[3,2-c]chromen-3-yl}benzoate
CID 8741328
Tert-butyl 4-[4-[[5-phenyl-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 57652087
methyl 5-[3-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]propyl]-2-methylfuran-3-carboxylate
CID 58045497
5-phenyl-N-(4-piperazin-1-ylphenyl)-2-(trifluoromethyl)furan-3-carboxamide
CID 66738534
Ethyl 5-(4-acetylphenyl)-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 69504714
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-thiophen-2-ylfuran-3-carboxylate
CID 11465216
Methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate
CID 11489401
2-(Cyclohexylamino)-6-methyl-3-phenylfuro[3,2-c]pyran-4-one
CID 12024772

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate (CID 135054499) is methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate is COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate?
The InChIKey is DDGPWGFKHIAFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-27(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/h8-16,33H,17-18H2,1-7H3.
What are the key properties of methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate?
methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate is sourced from PubChem (CID 135054499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).