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

C28H29F3N4O4 — CID 66775543

IUPACbenzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(=O)OCc4ccccc4)CC32)c1
InChIInChI=1S/C28H29F3N4O4/c1-33-15-25(32-18-33)27(37)35(11-20-8-5-9-21(10-20)39-28(29,30)31)14-24-22-12-34(13-23(22)24)16-26(36)38-17-19-6-3-2-4-7-19/h2-10,15,18,22-24H,11-14,16-17H2,1H3
InChIKeyHULOOLSDRQAARS-UHFFFAOYSA-N
MW542.56 g/mol
LogP3.88
Rot. Bonds10

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

benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate (PubChem CID 66775543) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
PubChem CID66775543
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Namebenzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(=O)OCc4ccccc4)CC32)c1
InChIInChI=1S/C28H29F3N4O4/c1-33-15-25(32-18-33)27(37)35(11-20-8-5-9-21(10-20)39-28(29,30)31)14-24-22-12-34(13-23(22)24)16-26(36)38-17-19-6-3-2-4-7-19/h2-10,15,18,22-24H,11-14,16-17H2,1H3
InChIKeyHULOOLSDRQAARS-UHFFFAOYSA-N
XLogP3.88
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 11844911
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
(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-[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-methylimidazole-4-carboxylic acid;N-methyl-N-(2-phenylethyl)-2-[6-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetamide
CID 162622463
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 11952389
(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
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate?
The IUPAC name of benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate (CID 66775543) is benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate.
What is the SMILES notation for benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate?
The canonical SMILES for benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate is Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(=O)OCc4ccccc4)CC32)c1.
What is the InChIKey of benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate?
The InChIKey is HULOOLSDRQAARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-33-15-25(32-18-33)27(37)35(11-20-8-5-9-21(10-20)39-28(29,30)31)14-24-22-12-34(13-23(22)24)16-26(36)38-17-19-6-3-2-4-7-19/h2-10,15,18,22-24H,11-14,16-17H2,1H3.
What are the key properties of benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate?
benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate has a molecular weight of 542.56 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate is sourced from PubChem (CID 66775543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).