2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid

C23H27F3N4O4 — CID 142784071

IUPAC2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
SMILESCC(CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C23H27F3N4O4/c1-14(22(32)33)7-29-9-17-18(10-29)19(17)11-30(21(31)20-12-28(2)13-27-20)8-15-4-3-5-16(6-15)34-23(24,25)26/h3-6,12-14,17-19H,7-11H2,1-2H3,(H,32,33)
InChIKeyHOKGFKUKGVFFTI-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.86
Rot. Bonds9

About 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid

2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid (PubChem CID 142784071) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
PubChem CID142784071
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
SMILESCC(CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C23H27F3N4O4/c1-14(22(32)33)7-29-9-17-18(10-29)19(17)11-30(21(31)20-12-28(2)13-27-20)8-15-4-3-5-16(6-15)34-23(24,25)26/h3-6,12-14,17-19H,7-11H2,1-2H3,(H,32,33)
InChIKeyHOKGFKUKGVFFTI-UHFFFAOYSA-N
XLogP2.86
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid with MolForge

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Related Compounds

ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
CID 11949896
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 11844911
benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
CID 66775543
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 11952389
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
(1-methylimidazol-4-yl) N-[[3-[2-(3,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 90353576
(1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 90353724
(1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 90353691
(1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 90353393
(1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 90353629
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 70306979
1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 171929212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid (CID 142784071) is 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid is CC(CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
The InChIKey is HOKGFKUKGVFFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-14(22(32)33)7-29-9-17-18(10-29)19(17)11-30(21(31)20-12-28(2)13-27-20)8-15-4-3-5-16(6-15)34-23(24,25)26/h3-6,12-14,17-19H,7-11H2,1-2H3,(H,32,33).
What are the key properties of 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid has a molecular weight of 480.49 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid is sourced from PubChem (CID 142784071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).