N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide

C21H22F6N4O — CID 87145442

IUPACN-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(C(C(F)(F)F)C(F)(F)F)c2)CC2C3CNCC32)c1
InChIInChI=1S/C21H22F6N4O/c1-30-10-17(29-11-30)19(32)31(9-16-14-6-28-7-15(14)16)8-12-3-2-4-13(5-12)18(20(22,23)24)21(25,26)27/h2-5,10-11,14-16,18,28H,6-9H2,1H3
InChIKeyALRUNSDWRZERDW-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.74
Rot. Bonds6

About N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide

N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide (PubChem CID 87145442) has the molecular formula C21H22F6N4O and a molecular weight of 460.42 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide
PubChem CID87145442
Molecular FormulaC21H22F6N4O
Molecular Weight460.42 g/mol
Exact Mass460.17
IUPAC NameN-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(C(C(F)(F)F)C(F)(F)F)c2)CC2C3CNCC32)c1
InChIInChI=1S/C21H22F6N4O/c1-30-10-17(29-11-30)19(32)31(9-16-14-6-28-7-15(14)16)8-12-3-2-4-13(5-12)18(20(22,23)24)21(25,26)27/h2-5,10-11,14-16,18,28H,6-9H2,1H3
InChIKeyALRUNSDWRZERDW-UHFFFAOYSA-N
XLogP3.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide (CID 87145442) is N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2cccc(C(C(F)(F)F)C(F)(F)F)c2)CC2C3CNCC32)c1.
What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is ALRUNSDWRZERDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O/c1-30-10-17(29-11-30)19(32)31(9-16-14-6-28-7-15(14)16)8-12-3-2-4-13(5-12)18(20(22,23)24)21(25,26)27/h2-5,10-11,14-16,18,28H,6-9H2,1H3.
What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide?
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 87145442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).