methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate

C26H27F3N2O3 — CID 71186489

IUPACmethyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)C3CC4CC4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H27F3N2O3/c1-34-24(33)17-4-8-20(9-5-17)25(10-11-25)30-23(32)22-13-18-12-19(18)15-31(22)14-16-2-6-21(7-3-16)26(27,28)29/h2-9,18-19,22H,10-15H2,1H3,(H,30,32)
InChIKeyYEYUBNKALTUIQE-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.51
Rot. Bonds6

About methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 71186489) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate
PubChem CID71186489
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Namemethyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)C3CC4CC4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H27F3N2O3/c1-34-24(33)17-4-8-20(9-5-17)25(10-11-25)30-23(32)22-13-18-12-19(18)15-31(22)14-16-2-6-21(7-3-16)26(27,28)29/h2-9,18-19,22H,10-15H2,1H3,(H,30,32)
InChIKeyYEYUBNKALTUIQE-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate (CID 71186489) is methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)C3CC4CC4CN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is YEYUBNKALTUIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-34-24(33)17-4-8-20(9-5-17)25(10-11-25)30-23(32)22-13-18-12-19(18)15-31(22)14-16-2-6-21(7-3-16)26(27,28)29/h2-9,18-19,22H,10-15H2,1H3,(H,30,32).
What are the key properties of methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 472.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 71186489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).