2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline

C63H55ClF12N12O6 — CID 157404851

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.COc1cccc(N)c1
InChIInChI=1S/2C21H18F4N4O2.C14H10ClF4N3O.C7H9NO/c2*1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2;1-20-13(23)8-4-7(16)2-3-10(8)22-11-5-12(15)21-6-9(11)14(17,18)19;1-9-7-4-2-3-6(8)5-7/h2*3-11H,1-2H3,(H,26,30)(H2,27,28,29);2-6H,1H3,(H,20,23)(H,21,22);2-5H,8H2,1H3
InChIKeyBNPIMPCQRRSEHG-UHFFFAOYSA-N
MW1339.64 g/mol
LogP15.46
Rot. Bonds16

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline (PubChem CID 157404851) 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]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline
PubChem CID157404851
Molecular FormulaC63H55ClF12N12O6
Molecular Weight1339.64 g/mol
Exact Mass1338.39
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.COc1cccc(N)c1
InChIInChI=1S/2C21H18F4N4O2.C14H10ClF4N3O.C7H9NO/c2*1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2;1-20-13(23)8-4-7(16)2-3-10(8)22-11-5-12(15)21-6-9(11)14(17,18)19;1-9-7-4-2-3-6(8)5-7/h2*3-11H,1-2H3,(H,26,30)(H2,27,28,29);2-6H,1H3,(H,20,23)(H,21,22);2-5H,8H2,1H3
InChIKeyBNPIMPCQRRSEHG-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

Vs-4718
CID 25073775
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N-methylbenzamide
CID 44200209
2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide hydrochloride
CID 56654067
US10266549, Example 42
CID 118908142
2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)-4,5-difluoro-N-methylbenzamide
CID 45482656
US10266549, Example 16
CID 118908056
US10266549, Example 44
CID 118908104
1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164617734
4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;hydrochloride
CID 117075262
5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117075595
5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 25073479
5-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 25073481

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline (CID 157404851) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline is CNC(=O)c1cc(F)ccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.COc1cccc(N)c1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline?
The InChIKey is BNPIMPCQRRSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F4N4O2.C14H10ClF4N3O.C7H9NO/c2*1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2;1-20-13(23)8-4-7(16)2-3-10(8)22-11-5-12(15)21-6-9(11)14(17,18)19;1-9-7-4-2-3-6(8)5-7/h2*3-11H,1-2H3,(H,26,30)(H2,27,28,29);2-6H,1H3,(H,20,23)(H,21,22);2-5H,8H2,1H3.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline 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]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline is sourced from PubChem (CID 157404851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).