methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate

C22H20F4N2O4 — CID 10173772

IUPACmethyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1
InChIInChI=1S/C22H20F4N2O4/c1-11(27-21(31)22(8-9-22)28-19(29)18(25)26)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)20(30)32-2/h3-7,10-11,18H,8-9H2,1-2H3,(H,27,31)(H,28,29)/t11-/m1/s1
InChIKeySAOUDOBKFJLMKF-LLVKDONJSA-N
MW452.40 g/mol
LogP3.51
Rot. Bonds7

About methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate

methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate (PubChem CID 10173772) has the molecular formula C22H20F4N2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
PubChem CID10173772
Molecular FormulaC22H20F4N2O4
Molecular Weight452.40 g/mol
Exact Mass452.14
IUPAC Namemethyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1
InChIInChI=1S/C22H20F4N2O4/c1-11(27-21(31)22(8-9-22)28-19(29)18(25)26)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)20(30)32-2/h3-7,10-11,18H,8-9H2,1-2H3,(H,27,31)(H,28,29)/t11-/m1/s1
InChIKeySAOUDOBKFJLMKF-LLVKDONJSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate (CID 10173772) is methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1.
What is the InChIKey of methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate?
The InChIKey is SAOUDOBKFJLMKF-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20F4N2O4/c1-11(27-21(31)22(8-9-22)28-19(29)18(25)26)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)20(30)32-2/h3-7,10-11,18H,8-9H2,1-2H3,(H,27,31)(H,28,29)/t11-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate?
methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate has a molecular weight of 452.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate is sourced from PubChem (CID 10173772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).