methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen

C22H21ClF4N2O4 — CID 158633917

IUPACmethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1.[H][H]
InChIInChI=1S/C22H19ClF4N2O4.H2/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2;/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32);1H/t11-;/m1./s1
InChIKeyHZNLURYLVUEDAE-RFVHGSKJSA-N
MW488.87 g/mol
LogP4.57
Rot. Bonds6

About methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen

methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen (PubChem CID 158633917) has the molecular formula C22H21ClF4N2O4 and a molecular weight of 488.87 g/mol. Its IUPAC name is methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen
PubChem CID158633917
Molecular FormulaC22H21ClF4N2O4
Molecular Weight488.87 g/mol
Exact Mass488.11
IUPAC Namemethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1.[H][H]
InChIInChI=1S/C22H19ClF4N2O4.H2/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2;/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32);1H/t11-;/m1./s1
InChIKeyHZNLURYLVUEDAE-RFVHGSKJSA-N
XLogP4.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen with MolForge

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Related Compounds

methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
CID 76532215
N-[(1R)-1-[2-fluoro-4-(1,3-oxazolidin-2-yl)phenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 174506599
N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382922
methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 68727718
pyrimidin-5-yl N-[1-[1-[4-(2-chlorophenoxy)-2-fluorophenyl]ethylcarbamoyl]cyclopropyl]carbamate
CID 91338734
[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
CID 151901770
methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate
CID 11519620
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 57383098
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 90904829

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen?
The IUPAC name of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen (CID 158633917) is methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen?
The canonical SMILES for methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen is COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1.[H][H].
What is the InChIKey of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen?
The InChIKey is HZNLURYLVUEDAE-RFVHGSKJSA-N. The full InChI is InChI=1S/C22H19ClF4N2O4.H2/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2;/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32);1H/t11-;/m1./s1.
What are the key properties of methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen?
methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen has a molecular weight of 488.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen is sourced from PubChem (CID 158633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).