2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)

C63H55ClF12N12O6 — CID 157473551

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.COc1cc(F)ccc1N
InChIInChI=1S/2C21H18F4N4O2.C14H11ClF3N3O.C7H8FNO/c2*1-26-20(30)13-5-3-4-6-15(13)28-17-10-19(27-11-14(17)21(23,24)25)29-16-8-7-12(22)9-18(16)31-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-10-7-4-5(8)2-3-6(7)9/h2*3-11H,1-2H3,(H,26,30)(H2,27,28,29);2-7H,1H3,(H,19,22)(H,20,21);2-4H,9H2,1H3
InChIKeyBVHXQIGPCOJRCX-UHFFFAOYSA-N
MW1339.64 g/mol
LogP15.46
Rot. Bonds16

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) (PubChem CID 157473551) has the molecular formula C63H55ClF12N12O6 and a molecular weight of 1339.64 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide).

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
PubChem CID157473551
Molecular FormulaC63H55ClF12N12O6
Molecular Weight1339.64 g/mol
Exact Mass1338.39
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.COc1cc(F)ccc1N
InChIInChI=1S/2C21H18F4N4O2.C14H11ClF3N3O.C7H8FNO/c2*1-26-20(30)13-5-3-4-6-15(13)28-17-10-19(27-11-14(17)21(23,24)25)29-16-8-7-12(22)9-18(16)31-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-10-7-4-5(8)2-3-6(7)9/h2*3-11H,1-2H3,(H,26,30)(H2,27,28,29);2-7H,1H3,(H,19,22)(H,20,21);2-4H,9H2,1H3
InChIKeyBVHXQIGPCOJRCX-UHFFFAOYSA-N
XLogP15.46
TPSA239.83 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.64
LogP ≤ 515.46
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

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N-methylbenzamide
CID 44200209
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 121285043
4-(3,4-difluoro-2-methoxyanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 155538533
2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide hydrochloride
CID 56654067
4-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799611
2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117074497
4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
CID 117075262
2-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134795818
(6-Chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134796085
3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134798144
(3-Chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134798364
6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide
CID 134798923

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) (CID 157473551) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide).
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) is CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.COc1cc(F)ccc1N.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?
The InChIKey is BVHXQIGPCOJRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F4N4O2.C14H11ClF3N3O.C7H8FNO/c2*1-26-20(30)13-5-3-4-6-15(13)28-17-10-19(27-11-14(17)21(23,24)25)29-16-8-7-12(22)9-18(16)31-2;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-10-7-4-5(8)2-3-6(7)9/h2*3-11H,1-2H3,(H,26,30)(H2,27,28,29);2-7H,1H3,(H,19,22)(H,20,21);2-4H,9H2,1H3.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) has a molecular weight of 1339.64 g/mol, XLogP of 15.46, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;4-fluoro-2-methoxyaniline;bis(2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide) is sourced from PubChem (CID 157473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).