2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C29H34F3N3O5S — CID 166744093

IUPAC2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C)c2c(c1C)OC(C)(C1CCN(C(=O)C3(C(F)(F)F)CC3)CC1)O2
InChIInChI=1S/C29H34F3N3O5S/c1-15-12-19(24(36)33-14-20-21(41-5)13-16(2)34-25(20)37)17(3)23-22(15)39-27(4,40-23)18-6-10-35(11-7-18)26(38)28(8-9-28)29(30,31)32/h12-13,18H,6-11,14H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyYQCHSMLDRGLYRN-UHFFFAOYSA-N
MW593.67 g/mol
LogP5.02
Rot. Bonds6

About 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166744093) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID166744093
Molecular FormulaC29H34F3N3O5S
Molecular Weight593.67 g/mol
Exact Mass593.22
IUPAC Name2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C)c2c(c1C)OC(C)(C1CCN(C(=O)C3(C(F)(F)F)CC3)CC1)O2
InChIInChI=1S/C29H34F3N3O5S/c1-15-12-19(24(36)33-14-20-21(41-5)13-16(2)34-25(20)37)17(3)23-22(15)39-27(4,40-23)18-6-10-35(11-7-18)26(38)28(8-9-28)29(30,31)32/h12-13,18H,6-11,14H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyYQCHSMLDRGLYRN-UHFFFAOYSA-N
XLogP5.02
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 166744093) is 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C)c2c(c1C)OC(C)(C1CCN(C(=O)C3(C(F)(F)F)CC3)CC1)O2.
What is the InChIKey of 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YQCHSMLDRGLYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-15-12-19(24(36)33-14-20-21(41-5)13-16(2)34-25(20)37)17(3)23-22(15)39-27(4,40-23)18-6-10-35(11-7-18)26(38)28(8-9-28)29(30,31)32/h12-13,18H,6-11,14H2,1-5H3,(H,33,36)(H,34,37).
What are the key properties of 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166744093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).