methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

C22H19ClF4N2O4 — CID 10128103

IUPACmethyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(7-8-21)29-20(32)22(25,26)27)14-5-3-12(9-17(14)24)16-10-13(23)4-6-15(16)18(30)33-2/h3-6,9-11H,7-8H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
InChIKeyOPRCRZMOKSGFEB-LLVKDONJSA-N
MW486.85 g/mol
LogP4.32
Rot. Bonds6

About methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 10128103) has the molecular formula C22H19ClF4N2O4 and a molecular weight of 486.85 g/mol. Its IUPAC name is methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
PubChem CID10128103
Molecular FormulaC22H19ClF4N2O4
Molecular Weight486.85 g/mol
Exact Mass486.10
IUPAC Namemethyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(7-8-21)29-20(32)22(25,26)27)14-5-3-12(9-17(14)24)16-10-13(23)4-6-15(16)18(30)33-2/h3-6,9-11H,7-8H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1
InChIKeyOPRCRZMOKSGFEB-LLVKDONJSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mk-0686
CID 16102897
Bradykinin B1 receptor antagonist 1
CID 10151875
3,3''-Difluoro-4''-({[1-(3,3,3-trifluoro-propionylamino)-cyclopropanecarbonyl]-amino}-methyl)-biphenyl-2-carboxylic acid methyl ester
CID 44418930
methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 10173772
Methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(perfluoropropanoyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10196170
methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10288906
Methyl 2-[4-[[[1-[(2,2-dichloroacetyl)amino]cyclopropanecarbonyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102883
methyl 2-[4-[(1R)-1-[[1-[(2-chloro-2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102896
methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 23628223
methyl 4-chloro-2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 44432186
Methyl 4''-{[({1-[(3,3,3-trifluoropropanoyl)amino]cyclopropyl}carbonyl)amino]methyl}-1,1''-biphenyl-2-carboxylate
CID 11546560

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (CID 10128103) is methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
The InChIKey is OPRCRZMOKSGFEB-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(7-8-21)29-20(32)22(25,26)27)14-5-3-12(9-17(14)24)16-10-13(23)4-6-15(16)18(30)33-2/h3-6,9-11H,7-8H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1.
What are the key properties of methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?
methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 486.85 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 10128103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).