2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide

C22H27F2N5O4 — CID 162645532

IUPAC2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCCCC2)[nH]1
InChIInChI=1S/C22H27F2N5O4/c1-25-18(30)14-29(13-15-8-4-5-9-17(15)33-22(23)24)20(31)16-12-26-19(27-16)21(32)28-10-6-2-3-7-11-28/h4-5,8-9,12,22H,2-3,6-7,10-11,13-14H2,1H3,(H,25,30)(H,26,27)
InChIKeyLPCRQNJYZNNDIO-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.42
Rot. Bonds8

About 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide

2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide (PubChem CID 162645532) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide
PubChem CID162645532
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Name2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCCCC2)[nH]1
InChIInChI=1S/C22H27F2N5O4/c1-25-18(30)14-29(13-15-8-4-5-9-17(15)33-22(23)24)20(31)16-12-26-19(27-16)21(32)28-10-6-2-3-7-11-28/h4-5,8-9,12,22H,2-3,6-7,10-11,13-14H2,1H3,(H,25,30)(H,26,27)
InChIKeyLPCRQNJYZNNDIO-UHFFFAOYSA-N
XLogP2.42
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide (CID 162645532) is 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide is CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCCCC2)[nH]1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The InChIKey is LPCRQNJYZNNDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-25-18(30)14-29(13-15-8-4-5-9-17(15)33-22(23)24)20(31)16-12-26-19(27-16)21(32)28-10-6-2-3-7-11-28/h4-5,8-9,12,22H,2-3,6-7,10-11,13-14H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 162645532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).