N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide

C18H20ClFN4O — CID 45267808

IUPACN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(Cl)c2)CC2[C@H]3CNC[C@@H]23)c1
InChIInChI=1S/C18H20ClFN4O/c1-23-9-17(22-10-23)18(25)24(8-14-12-5-21-6-13(12)14)7-11-2-3-16(20)15(19)4-11/h2-4,9-10,12-14,21H,5-8H2,1H3/t12-,13+,14?
InChIKeyHTUXUNBQNWREPD-PBWFPOADSA-N
MW362.84 g/mol
LogP2.32
Rot. Bonds5

About N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide

N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (PubChem CID 45267808) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
PubChem CID45267808
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC NameN-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(Cl)c2)CC2[C@H]3CNC[C@@H]23)c1
InChIInChI=1S/C18H20ClFN4O/c1-23-9-17(22-10-23)18(25)24(8-14-12-5-21-6-13(12)14)7-11-2-3-16(20)15(19)4-11/h2-4,9-10,12-14,21H,5-8H2,1H3/t12-,13+,14?
InChIKeyHTUXUNBQNWREPD-PBWFPOADSA-N
XLogP2.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide (CID 45267808) is N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2ccc(F)c(Cl)c2)CC2[C@H]3CNC[C@@H]23)c1.
What is the InChIKey of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is HTUXUNBQNWREPD-PBWFPOADSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-23-9-17(22-10-23)18(25)24(8-14-12-5-21-6-13(12)14)7-11-2-3-16(20)15(19)4-11/h2-4,9-10,12-14,21H,5-8H2,1H3/t12-,13+,14?.
What are the key properties of N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide?
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 362.84 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 45267808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).