2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C26H34FN3O4 — CID 126481919

IUPAC2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C26H34FN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyNHFBPXIWOPOGKS-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126481919) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID126481919
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C26H34FN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyNHFBPXIWOPOGKS-UHFFFAOYSA-N
XLogP3.98
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126481919) is 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(F)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1.
What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is NHFBPXIWOPOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32).
What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-fluoro-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).