N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide

C19H26F3N3O2 — CID 126803408

IUPACN-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
SMILESCN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCCCC(=O)N1
InChIInChI=1S/C19H26F3N3O2/c1-24(2)10-11-25(18(27)16-8-3-4-9-17(26)23-16)13-14-6-5-7-15(12-14)19(20,21)22/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,23,26)
InChIKeyJPIDYELZNGJECD-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide

N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide (PubChem CID 126803408) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
PubChem CID126803408
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC NameN-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
SMILESCN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCCCC(=O)N1
InChIInChI=1S/C19H26F3N3O2/c1-24(2)10-11-25(18(27)16-8-3-4-9-17(26)23-16)13-14-6-5-7-15(12-14)19(20,21)22/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,23,26)
InChIKeyJPIDYELZNGJECD-UHFFFAOYSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide (CID 126803408) is N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide is CN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCCCC(=O)N1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
The InChIKey is JPIDYELZNGJECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-24(2)10-11-25(18(27)16-8-3-4-9-17(26)23-16)13-14-6-5-7-15(12-14)19(20,21)22/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide?
N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide is sourced from PubChem (CID 126803408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).