4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C36H39F3N6O4 — CID 67353579

IUPAC4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)c1
InChIInChI=1S/C36H39F3N6O4/c1-25-5-6-27(34(46)43-30-24-28(36(37,38)39)7-8-31(30)45-16-20-48-21-17-45)22-32(25)49-35-29(4-2-10-42-35)26-9-12-41-33(23-26)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-24H,3,11,13-21H2,1H3,(H,40,41)(H,43,46)
InChIKeyWZRQZSMYMAMMEP-UHFFFAOYSA-N
MW676.74 g/mol
LogP6.49
Rot. Bonds11

About 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 67353579) has the molecular formula C36H39F3N6O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID67353579
Molecular FormulaC36H39F3N6O4
Molecular Weight676.74 g/mol
Exact Mass676.30
IUPAC Name4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)c1
InChIInChI=1S/C36H39F3N6O4/c1-25-5-6-27(34(46)43-30-24-28(36(37,38)39)7-8-31(30)45-16-20-48-21-17-45)22-32(25)49-35-29(4-2-10-42-35)26-9-12-41-33(23-26)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-24H,3,11,13-21H2,1H3,(H,40,41)(H,43,46)
InChIKeyWZRQZSMYMAMMEP-UHFFFAOYSA-N
XLogP6.49
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 67353579) is 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)c1.
What is the InChIKey of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WZRQZSMYMAMMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O4/c1-25-5-6-27(34(46)43-30-24-28(36(37,38)39)7-8-31(30)45-16-20-48-21-17-45)22-32(25)49-35-29(4-2-10-42-35)26-9-12-41-33(23-26)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-24H,3,11,13-21H2,1H3,(H,40,41)(H,43,46).
What are the key properties of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 676.74 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 67353579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).