4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide

C30H24F6N4O2S — CID 162701109

IUPAC4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(N)cc2C(F)(F)F)ccc1Sc1ccc(NC(=O)c2ccc(N)cc2C(F)(F)F)cc1C
InChIInChI=1S/C30H24F6N4O2S/c1-15-11-19(39-27(41)21-7-3-17(37)13-23(21)29(31,32)33)5-9-25(15)43-26-10-6-20(12-16(26)2)40-28(42)22-8-4-18(38)14-24(22)30(34,35)36/h3-14H,37-38H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyDBTZTCBYZZRXLL-UHFFFAOYSA-N
MW618.60 g/mol
LogP8.16
Rot. Bonds6

About 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide

4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 162701109) has the molecular formula C30H24F6N4O2S and a molecular weight of 618.60 g/mol. Its IUPAC name is 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
PubChem CID162701109
Molecular FormulaC30H24F6N4O2S
Molecular Weight618.60 g/mol
Exact Mass618.15
IUPAC Name4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(N)cc2C(F)(F)F)ccc1Sc1ccc(NC(=O)c2ccc(N)cc2C(F)(F)F)cc1C
InChIInChI=1S/C30H24F6N4O2S/c1-15-11-19(39-27(41)21-7-3-17(37)13-23(21)29(31,32)33)5-9-25(15)43-26-10-6-20(12-16(26)2)40-28(42)22-8-4-18(38)14-24(22)30(34,35)36/h3-14H,37-38H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyDBTZTCBYZZRXLL-UHFFFAOYSA-N
XLogP8.16
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
CID 135301185
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-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
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
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-amino-2-(trifluoromethyl)benzoate
CID 166228493
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
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
5-amino-2-methyl-N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 120631954
5-amino-N-(3-fluoro-4-methylphenyl)-2-methylbenzamide
CID 61291909
N-[4-amino-2-(trifluoromethyl)phenyl]-2-methylfuran-3-carboxamide
CID 43548408

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide (CID 162701109) is 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2ccc(N)cc2C(F)(F)F)ccc1Sc1ccc(NC(=O)c2ccc(N)cc2C(F)(F)F)cc1C.
What is the InChIKey of 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is DBTZTCBYZZRXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O2S/c1-15-11-19(39-27(41)21-7-3-17(37)13-23(21)29(31,32)33)5-9-25(15)43-26-10-6-20(12-16(26)2)40-28(42)22-8-4-18(38)14-24(22)30(34,35)36/h3-14H,37-38H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide?
4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 618.60 g/mol, XLogP of 8.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]sulfanyl-3-methylphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 162701109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).