4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane

C70H71ClF9N15O6 — CID 159880192

IUPAC4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane
SMILESC.CN(C)C(=O)c1ccc(N)cc1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F
InChIInChI=1S/2C23H22F3N5O2.C14H11ClF3N3O.C9H12N2O.CH4/c2*1-27-21(32)16-6-4-5-7-18(16)30-19-12-20(28-13-17(19)23(24,25)26)29-15-10-8-14(9-11-15)22(33)31(2)3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-11(2)9(12)7-3-5-8(10)6-4-7;/h2*4-13H,1-3H3,(H,27,32)(H2,28,29,30);2-7H,1H3,(H,19,22)(H,20,21);3-6H,10H2,1-2H3;1H4
InChIKeyNTKRVGZFPDYNAC-UHFFFAOYSA-N
MW1424.87 g/mol
LogP14.76
Rot. Bonds16

About 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane

4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane (PubChem CID 159880192) has the molecular formula C70H71ClF9N15O6 and a molecular weight of 1424.87 g/mol. Its IUPAC name is 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane.

Molecular Properties

Compound Name4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane
PubChem CID159880192
Molecular FormulaC70H71ClF9N15O6
Molecular Weight1424.87 g/mol
Exact Mass1423.53
IUPAC Name4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane
SMILESC.CN(C)C(=O)c1ccc(N)cc1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F
InChIInChI=1S/2C23H22F3N5O2.C14H11ClF3N3O.C9H12N2O.CH4/c2*1-27-21(32)16-6-4-5-7-18(16)30-19-12-20(28-13-17(19)23(24,25)26)29-15-10-8-14(9-11-15)22(33)31(2)3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-11(2)9(12)7-3-5-8(10)6-4-7;/h2*4-13H,1-3H3,(H,27,32)(H2,28,29,30);2-7H,1H3,(H,19,22)(H,20,21);3-6H,10H2,1-2H3;1H4
InChIKeyNTKRVGZFPDYNAC-UHFFFAOYSA-N
XLogP14.76
TPSA273.07 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001424.87
LogP ≤ 514.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11503981
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11612290
N-[2-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-(2-oxo-1-pyridinyl)benzamide
CID 44449404
N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449443
N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)phenyl]methylamino]benzamide
CID 44449376
N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethyl]phenyl]-4-(2-oxo-1-pyridinyl)benzamide
CID 44449377
N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 44449498
5-chloro-N-(4-methylphenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44527548
N-(2-chlorophenyl)-4-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrimidin-4-yl]amino]benzamide
CID 155545018
2-[[5-chloro-2-[4-[4-[5-(prop-2-enoylamino)pentanoyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166629459
2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 25071599

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane?
The IUPAC name of 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane (CID 159880192) is 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane.
What is the SMILES notation for 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane?
The canonical SMILES for 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane is C.CN(C)C(=O)c1ccc(N)cc1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane?
The InChIKey is NTKRVGZFPDYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22F3N5O2.C14H11ClF3N3O.C9H12N2O.CH4/c2*1-27-21(32)16-6-4-5-7-18(16)30-19-12-20(28-13-17(19)23(24,25)26)29-15-10-8-14(9-11-15)22(33)31(2)3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-11(2)9(12)7-3-5-8(10)6-4-7;/h2*4-13H,1-3H3,(H,27,32)(H2,28,29,30);2-7H,1H3,(H,19,22)(H,20,21);3-6H,10H2,1-2H3;1H4.
What are the key properties of 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane?
4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane has a molecular weight of 1424.87 g/mol, XLogP of 14.76, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-dimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2-[[2-[4-(dimethylcarbamoyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);methane is sourced from PubChem (CID 159880192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).