4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

C54H40F6N8O4S2 — CID 166945581

IUPAC4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESNc1ccc(C(=O)Nc2cccc(Sc3cccc(NC(=O)c4ccc(NNc5ccc(C(=O)Nc6ccc(Sc7cccc(NC(=O)c8ccc(N)cc8C(F)(F)F)c7)cc6)c(C(F)(F)F)c5)cc4)c3)c2)cc1
InChIInChI=1S/C54H40F6N8O4S2/c55-53(56,57)47-26-34(62)16-24-45(47)52(72)66-39-6-3-7-42(29-39)73-41-22-19-35(20-23-41)63-51(71)46-25-21-40(30-48(46)54(58,59)60)68-67-36-17-12-32(13-18-36)50(70)65-38-5-2-9-44(28-38)74-43-8-1-4-37(27-43)64-49(69)31-10-14-33(61)15-11-31/h1-30,67-68H,61-62H2,(H,63,71)(H,64,69)(H,65,70)(H,66,72)
InChIKeyLXTAZYLZWXTXJR-UHFFFAOYSA-N
MW1043.09 g/mol
LogP13.64
Rot. Bonds15

About 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 166945581) has the molecular formula C54H40F6N8O4S2 and a molecular weight of 1043.09 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
PubChem CID166945581
Molecular FormulaC54H40F6N8O4S2
Molecular Weight1043.09 g/mol
Exact Mass1042.25
IUPAC Name4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESNc1ccc(C(=O)Nc2cccc(Sc3cccc(NC(=O)c4ccc(NNc5ccc(C(=O)Nc6ccc(Sc7cccc(NC(=O)c8ccc(N)cc8C(F)(F)F)c7)cc6)c(C(F)(F)F)c5)cc4)c3)c2)cc1
InChIInChI=1S/C54H40F6N8O4S2/c55-53(56,57)47-26-34(62)16-24-45(47)52(72)66-39-6-3-7-42(29-39)73-41-22-19-35(20-23-41)63-51(71)46-25-21-40(30-48(46)54(58,59)60)68-67-36-17-12-32(13-18-36)50(70)65-38-5-2-9-44(28-38)74-43-8-1-4-37(27-43)64-49(69)31-10-14-33(61)15-11-31/h1-30,67-68H,61-62H2,(H,63,71)(H,64,69)(H,65,70)(H,66,72)
InChIKeyLXTAZYLZWXTXJR-UHFFFAOYSA-N
XLogP13.64
TPSA192.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.09
LogP ≤ 513.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
CID 135301185
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
CID 162701109
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
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
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
CID 162701118
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
4-amino-N-[3-[(3-aminobenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 135301189
4-amino-N-[4-[(2-oxo-1H-pyridin-4-yl)sulfanyl]phenyl]benzamide;ethane
CID 143790506

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (CID 166945581) is 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is Nc1ccc(C(=O)Nc2cccc(Sc3cccc(NC(=O)c4ccc(NNc5ccc(C(=O)Nc6ccc(Sc7cccc(NC(=O)c8ccc(N)cc8C(F)(F)F)c7)cc6)c(C(F)(F)F)c5)cc4)c3)c2)cc1.
What is the InChIKey of 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is LXTAZYLZWXTXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F6N8O4S2/c55-53(56,57)47-26-34(62)16-24-45(47)52(72)66-39-6-3-7-42(29-39)73-41-22-19-35(20-23-41)63-51(71)46-25-21-40(30-48(46)54(58,59)60)68-67-36-17-12-32(13-18-36)50(70)65-38-5-2-9-44(28-38)74-43-8-1-4-37(27-43)64-49(69)31-10-14-33(61)15-11-31/h1-30,67-68H,61-62H2,(H,63,71)(H,64,69)(H,65,70)(H,66,72).
What are the key properties of 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 1043.09 g/mol, XLogP of 13.64, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[4-[[4-[2-[4-[[3-[3-[(4-aminobenzoyl)amino]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinyl]-2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 166945581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).