3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide

C23H26F3N3O2 — CID 123382792

IUPAC3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(N=O)c1ccc2c(c1)CCC(NC(=O)c1cc(CN(C)C)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H26F3N3O2/c1-14(28-31)16-4-5-18-12-21(7-6-17(18)10-16)27-22(30)19-8-15(13-29(2)3)9-20(11-19)23(24,25)26/h4-5,8-11,14,21H,6-7,12-13H2,1-3H3,(H,27,30)
InChIKeyHCRLFDHBONNZMH-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.88
Rot. Bonds6

About 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide

3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 123382792) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID123382792
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(N=O)c1ccc2c(c1)CCC(NC(=O)c1cc(CN(C)C)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H26F3N3O2/c1-14(28-31)16-4-5-18-12-21(7-6-17(18)10-16)27-22(30)19-8-15(13-29(2)3)9-20(11-19)23(24,25)26/h4-5,8-11,14,21H,6-7,12-13H2,1-3H3,(H,27,30)
InChIKeyHCRLFDHBONNZMH-UHFFFAOYSA-N
XLogP4.88
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide (CID 123382792) is 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide is CC(N=O)c1ccc2c(c1)CCC(NC(=O)c1cc(CN(C)C)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is HCRLFDHBONNZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-14(28-31)16-4-5-18-12-21(7-6-17(18)10-16)27-22(30)19-8-15(13-29(2)3)9-20(11-19)23(24,25)26/h4-5,8-11,14,21H,6-7,12-13H2,1-3H3,(H,27,30).
What are the key properties of 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 433.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123382792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).