N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide

C22H27F2N5O4 — CID 162653640

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCC2)[nH]1
InChIInChI=1S/C22H27F2N5O4/c1-3-16(19(30)25-2)29(13-14-8-4-5-9-17(14)33-22(23)24)20(31)15-12-26-18(27-15)21(32)28-10-6-7-11-28/h4-5,8-9,12,16,22H,3,6-7,10-11,13H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyCARBIKJGHPINLY-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.41
Rot. Bonds9

About N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide

N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide (PubChem CID 162653640) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
PubChem CID162653640
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCC2)[nH]1
InChIInChI=1S/C22H27F2N5O4/c1-3-16(19(30)25-2)29(13-14-8-4-5-9-17(14)33-22(23)24)20(31)15-12-26-18(27-15)21(32)28-10-6-7-11-28/h4-5,8-9,12,16,22H,3,6-7,10-11,13H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyCARBIKJGHPINLY-UHFFFAOYSA-N
XLogP2.41
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide (CID 162653640) is N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide is CCC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CCCC2)[nH]1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
The InChIKey is CARBIKJGHPINLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-3-16(19(30)25-2)29(13-14-8-4-5-9-17(14)33-22(23)24)20(31)15-12-26-18(27-15)21(32)28-10-6-7-11-28/h4-5,8-9,12,16,22H,3,6-7,10-11,13H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide?
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 162653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).