4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide

C21H17F3N4O2 — CID 135301189

IUPAC4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(N)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)17-10-13(7-8-18(17)26)20(30)28-16-6-2-5-15(11-16)27-19(29)12-3-1-4-14(25)9-12/h1-11H,25-26H2,(H,27,29)(H,28,30)
InChIKeyRGIQVQVGVGRJPS-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.37
Rot. Bonds4

About 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135301189) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID135301189
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(N)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)17-10-13(7-8-18(17)26)20(30)28-16-6-2-5-15(11-16)27-19(29)12-3-1-4-14(25)9-12/h1-11H,25-26H2,(H,27,29)(H,28,30)
InChIKeyRGIQVQVGVGRJPS-UHFFFAOYSA-N
XLogP4.37
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
4-amino-N-(4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 62154697
N-[4-amino-3-(trifluoromethyl)phenyl]-4-bromobenzamide
CID 16771044
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
4-amino-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107073831
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
4-chloro-N-(3-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 154268338
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 135301189) is 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide is Nc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(N)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RGIQVQVGVGRJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)17-10-13(7-8-18(17)26)20(30)28-16-6-2-5-15(11-16)27-19(29)12-3-1-4-14(25)9-12/h1-11H,25-26H2,(H,27,29)(H,28,30).
What are the key properties of 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 414.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135301189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).