N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane

C26H24F6N2O2 — CID 142377854

IUPACN-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
SMILESCC(C)C.Nc1ccc(-c2ccc(NC(=O)c3ccc(C=O)cc3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N2O2.C4H10/c23-21(24,25)18-9-14(29)5-7-16(18)17-8-6-15(10-19(17)22(26,27)28)30-20(32)13-3-1-12(11-31)2-4-13;1-4(2)3/h1-11H,29H2,(H,30,32);4H,1-3H3
InChIKeyBANDQLBKZAHGRQ-UHFFFAOYSA-N
MW510.48 g/mol
LogP7.70
Rot. Bonds4

About N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane

N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane (PubChem CID 142377854) has the molecular formula C26H24F6N2O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane.

Molecular Properties

Compound NameN-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
PubChem CID142377854
Molecular FormulaC26H24F6N2O2
Molecular Weight510.48 g/mol
Exact Mass510.17
IUPAC NameN-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
SMILESCC(C)C.Nc1ccc(-c2ccc(NC(=O)c3ccc(C=O)cc3)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C22H14F6N2O2.C4H10/c23-21(24,25)18-9-14(29)5-7-16(18)17-8-6-15(10-19(17)22(26,27)28)30-20(32)13-3-1-12(11-31)2-4-13;1-4(2)3/h1-11H,29H2,(H,30,32);4H,1-3H3
InChIKeyBANDQLBKZAHGRQ-UHFFFAOYSA-N
XLogP7.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-aminophenyl)-4-formylbenzamide
CID 57292924
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-[4-amino-3-(trifluoromethyl)phenyl]-4-bromobenzamide
CID 16771044
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
1-N-[4-amino-2-(trifluoromethyl)phenyl]-4-N-[4-[[4-[[4-amino-2-(trifluoromethyl)phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)benzene-1,4-dicarboxamide
CID 175351009
2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
CID 126500560
4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
CID 135301185
4-N-[4-amino-2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 150605694
3-bromo-4-ethoxy-N-(4-formylphenyl)-5-(trifluoromethyl)benzamide
CID 88538865
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane?
The IUPAC name of N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane (CID 142377854) is N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane.
What is the SMILES notation for N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane?
The canonical SMILES for N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane is CC(C)C.Nc1ccc(-c2ccc(NC(=O)c3ccc(C=O)cc3)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane?
The InChIKey is BANDQLBKZAHGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O2.C4H10/c23-21(24,25)18-9-14(29)5-7-16(18)17-8-6-15(10-19(17)22(26,27)28)30-20(32)13-3-1-12(11-31)2-4-13;1-4(2)3/h1-11H,29H2,(H,30,32);4H,1-3H3.
What are the key properties of N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane?
N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane has a molecular weight of 510.48 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane is sourced from PubChem (CID 142377854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).