N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C25H26F3N5O2 — CID 90667119

IUPACN-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)c(C)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O2/c1-16-13-17(7-8-22(16)33-9-11-35-12-10-33)31-23-14-21(19(15-30-23)25(26,27)28)32-20-6-4-3-5-18(20)24(34)29-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
InChIKeyMTMRJVWCEXXPBX-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.09
Rot. Bonds6

About N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 90667119) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID90667119
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC NameN-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)c(C)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O2/c1-16-13-17(7-8-22(16)33-9-11-35-12-10-33)31-23-14-21(19(15-30-23)25(26,27)28)32-20-6-4-3-5-18(20)24(34)29-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
InChIKeyMTMRJVWCEXXPBX-UHFFFAOYSA-N
XLogP5.09
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 90667119) is N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)c(C)c2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is MTMRJVWCEXXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-16-13-17(7-8-22(16)33-9-11-35-12-10-33)31-23-14-21(19(15-30-23)25(26,27)28)32-20-6-4-3-5-18(20)24(34)29-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32).
What are the key properties of N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 485.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-(3-methyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 90667119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).