5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene

C34H40F3N5O3 — CID 143783057

IUPAC5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
SMILESCc1ccccc1.Cc1coc(C2CCCN2C)n1.O=Cc1cncc(C(=O)NCCCNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18F3N3O2.C9H14N2O.C7H8/c19-18(20,21)16-4-1-3-13(8-16)9-22-5-2-6-24-17(26)15-7-14(12-25)10-23-11-15;1-7-6-12-9(10-7)8-4-3-5-11(8)2;1-7-5-3-2-4-6-7/h1,3-4,7-8,10-12,22H,2,5-6,9H2,(H,24,26);6,8H,3-5H2,1-2H3;2-6H,1H3
InChIKeyAXPXOIFOZYWFJC-UHFFFAOYSA-N
MW623.72 g/mol
LogP6.57
Rot. Bonds9

About 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene

5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene (PubChem CID 143783057) has the molecular formula C34H40F3N5O3 and a molecular weight of 623.72 g/mol. Its IUPAC name is 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene.

Molecular Properties

Compound Name5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
PubChem CID143783057
Molecular FormulaC34H40F3N5O3
Molecular Weight623.72 g/mol
Exact Mass623.31
IUPAC Name5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
SMILESCc1ccccc1.Cc1coc(C2CCCN2C)n1.O=Cc1cncc(C(=O)NCCCNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18F3N3O2.C9H14N2O.C7H8/c19-18(20,21)16-4-1-3-13(8-16)9-22-5-2-6-24-17(26)15-7-14(12-25)10-23-11-15;1-7-6-12-9(10-7)8-4-3-5-11(8)2;1-7-5-3-2-4-6-7/h1,3-4,7-8,10-12,22H,2,5-6,9H2,(H,24,26);6,8H,3-5H2,1-2H3;2-6H,1H3
InChIKeyAXPXOIFOZYWFJC-UHFFFAOYSA-N
XLogP6.57
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
CID 143783093
N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-3-formyl-5-(1,3-oxazol-2-yl)benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
CID 143783171
3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
CID 143783061
3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 143783062
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68671146
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68672455
N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752291
(2S)-2-[(3R)-3-acetamido-2-oxopyrrolidin-1-yl]-4-phenyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]butanamide;2-methylpropane;toluene
CID 142858646
N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
CID 91170261
N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68670454
3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
CID 143783035
N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 59570848

Frequently Asked Questions

What is the IUPAC name of 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?
The IUPAC name of 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene (CID 143783057) is 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene.
What is the SMILES notation for 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?
The canonical SMILES for 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene is Cc1ccccc1.Cc1coc(C2CCCN2C)n1.O=Cc1cncc(C(=O)NCCCNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?
The InChIKey is AXPXOIFOZYWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2.C9H14N2O.C7H8/c19-18(20,21)16-4-1-3-13(8-16)9-22-5-2-6-24-17(26)15-7-14(12-25)10-23-11-15;1-7-6-12-9(10-7)8-4-3-5-11(8)2;1-7-5-3-2-4-6-7/h1,3-4,7-8,10-12,22H,2,5-6,9H2,(H,24,26);6,8H,3-5H2,1-2H3;2-6H,1H3.
What are the key properties of 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?
5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene has a molecular weight of 623.72 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-3-carboxamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene is sourced from PubChem (CID 143783057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).