N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide

C46H47F6N5O2 — CID 143543056

IUPACN-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide
SMILESC=C(Nc1ccc(-c2ccc(NC(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccc(N)c(NC(=O)c3ccc(CC(C)(C)CC)cc3)c2)cc1
InChIInChI=1S/C46H47F6N5O2/c1-8-44(6,7)26-28-9-11-30(12-10-28)42(59)56-40-25-33(19-22-39(40)53)55-41(58)31-15-13-29(14-16-31)27(2)54-32-17-20-35(37(23-32)45(47,48)49)36-21-18-34(57-43(3,4)5)24-38(36)46(50,51)52/h9-25,54,57H,2,8,26,53H2,1,3-7H3,(H,55,58)(H,56,59)
InChIKeyFKJVUQQFWGUDKP-UHFFFAOYSA-N
MW815.90 g/mol
LogP12.75
Rot. Bonds12

About N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide

N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide (PubChem CID 143543056) has the molecular formula C46H47F6N5O2 and a molecular weight of 815.90 g/mol. Its IUPAC name is N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide
PubChem CID143543056
Molecular FormulaC46H47F6N5O2
Molecular Weight815.90 g/mol
Exact Mass815.36
IUPAC NameN-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide
SMILESC=C(Nc1ccc(-c2ccc(NC(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccc(N)c(NC(=O)c3ccc(CC(C)(C)CC)cc3)c2)cc1
InChIInChI=1S/C46H47F6N5O2/c1-8-44(6,7)26-28-9-11-30(12-10-28)42(59)56-40-25-33(19-22-39(40)53)55-41(58)31-15-13-29(14-16-31)27(2)54-32-17-20-35(37(23-32)45(47,48)49)36-21-18-34(57-43(3,4)5)24-38(36)46(50,51)52/h9-25,54,57H,2,8,26,53H2,1,3-7H3,(H,55,58)(H,56,59)
InChIKeyFKJVUQQFWGUDKP-UHFFFAOYSA-N
XLogP12.75
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.90
LogP ≤ 512.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
CID 142377854
N-[4-amino-3-(trifluoromethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 79095580
5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
CID 145155736
N-[1-[4-[1-[amino(tert-butyl)amino]ethenyl]phenyl]ethenyl]-4-[4-tert-butyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
CID 170142023
N-[4-amino-3-(trifluoromethyl)phenyl]-4-bromobenzamide
CID 16771044
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
N-[4-amino-3-(trifluoromethyl)phenyl]-3,4,5-triethoxybenzamide
CID 16770916
4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 170010313
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide?
The IUPAC name of N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide (CID 143543056) is N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide.
What is the SMILES notation for N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide?
The canonical SMILES for N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide is C=C(Nc1ccc(-c2ccc(NC(C)(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccc(N)c(NC(=O)c3ccc(CC(C)(C)CC)cc3)c2)cc1.
What is the InChIKey of N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide?
The InChIKey is FKJVUQQFWGUDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F6N5O2/c1-8-44(6,7)26-28-9-11-30(12-10-28)42(59)56-40-25-33(19-22-39(40)53)55-41(58)31-15-13-29(14-16-31)27(2)54-32-17-20-35(37(23-32)45(47,48)49)36-21-18-34(57-43(3,4)5)24-38(36)46(50,51)52/h9-25,54,57H,2,8,26,53H2,1,3-7H3,(H,55,58)(H,56,59).
What are the key properties of N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide?
N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide has a molecular weight of 815.90 g/mol, XLogP of 12.75, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide is sourced from PubChem (CID 143543056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).