3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid

C26H35F3N4O4 — CID 70874268

IUPAC3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C(F)(F)F)cc(N(CC)C2CN(C)C2)c1C.O=CO
InChIInChI=1S/C25H33F3N4O2.CH2O2/c1-6-8-17-9-15(3)30-24(34)21(17)12-29-23(33)20-10-18(25(26,27)28)11-22(16(20)4)32(7-2)19-13-31(5)14-19;2-1-3/h9-11,19H,6-8,12-14H2,1-5H3,(H,29,33)(H,30,34);1H,(H,2,3)
InChIKeyMWADJXLUBFBWAR-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.73
Rot. Bonds8

About 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid

3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid (PubChem CID 70874268) has the molecular formula C26H35F3N4O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid
PubChem CID70874268
Molecular FormulaC26H35F3N4O4
Molecular Weight524.58 g/mol
Exact Mass524.26
IUPAC Name3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid
SMILESCCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C(F)(F)F)cc(N(CC)C2CN(C)C2)c1C.O=CO
InChIInChI=1S/C25H33F3N4O2.CH2O2/c1-6-8-17-9-15(3)30-24(34)21(17)12-29-23(33)20-10-18(25(26,27)28)11-22(16(20)4)32(7-2)19-13-31(5)14-19;2-1-3/h9-11,19H,6-8,12-14H2,1-5H3,(H,29,33)(H,30,34);1H,(H,2,3)
InChIKeyMWADJXLUBFBWAR-UHFFFAOYSA-N
XLogP3.73
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?
The IUPAC name of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid (CID 70874268) is 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid.
What is the SMILES notation for 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?
The canonical SMILES for 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C(F)(F)F)cc(N(CC)C2CN(C)C2)c1C.O=CO.
What is the InChIKey of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?
The InChIKey is MWADJXLUBFBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O2.CH2O2/c1-6-8-17-9-15(3)30-24(34)21(17)12-29-23(33)20-10-18(25(26,27)28)11-22(16(20)4)32(7-2)19-13-31(5)14-19;2-1-3/h9-11,19H,6-8,12-14H2,1-5H3,(H,29,33)(H,30,34);1H,(H,2,3).
What are the key properties of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?
3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid has a molecular weight of 524.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid is sourced from PubChem (CID 70874268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).