2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide

C28H32F3N5O2 — CID 174436777

IUPAC2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc(N(C)CCCN(C)C)ccc1N
InChIInChI=1S/C28H32F3N5O2/c1-18-9-10-21(33-26(37)19-7-5-8-20(15-19)28(29,30)31)16-25(18)34-27(38)23-17-22(11-12-24(23)32)36(4)14-6-13-35(2)3/h5,7-12,15-17H,6,13-14,32H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyYWFJHNSJIXFTKX-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.49
Rot. Bonds9

About 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide

2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide (PubChem CID 174436777) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
PubChem CID174436777
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc(N(C)CCCN(C)C)ccc1N
InChIInChI=1S/C28H32F3N5O2/c1-18-9-10-21(33-26(37)19-7-5-8-20(15-19)28(29,30)31)16-25(18)34-27(38)23-17-22(11-12-24(23)32)36(4)14-6-13-35(2)3/h5,7-12,15-17H,6,13-14,32H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyYWFJHNSJIXFTKX-UHFFFAOYSA-N
XLogP5.49
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846552
3-(dimethylamino)-N-[3-[[4-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]benzamide
CID 54439190
N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22238157
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
5-amino-1-(4-methoxyphenyl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-4-carboxamide
CID 86640865
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 67040753
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
N-[3-[[[6-(2-aminoethylamino)pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11648796
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide?
The IUPAC name of 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide (CID 174436777) is 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide.
What is the SMILES notation for 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide?
The canonical SMILES for 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc(N(C)CCCN(C)C)ccc1N.
What is the InChIKey of 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide?
The InChIKey is YWFJHNSJIXFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-18-9-10-21(33-26(37)19-7-5-8-20(15-19)28(29,30)31)16-25(18)34-27(38)23-17-22(11-12-24(23)32)36(4)14-6-13-35(2)3/h5,7-12,15-17H,6,13-14,32H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide?
2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide has a molecular weight of 527.59 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 174436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).