methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate

C23H20ClFN2O4 — CID 68862637

IUPACmethyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2COc2cccc(F)c2)cc1
InChIInChI=1S/C23H20ClFN2O4/c1-14(15-6-8-16(9-7-15)23(29)30-2)27-22(28)20-10-17(24)12-26-21(20)13-31-19-5-3-4-18(25)11-19/h3-12,14H,13H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyXYZRSQJLPSOKAY-AWEZNQCLSA-N
MW442.87 g/mol
LogP4.73
Rot. Bonds7

About methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 68862637) has the molecular formula C23H20ClFN2O4 and a molecular weight of 442.87 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID68862637
Molecular FormulaC23H20ClFN2O4
Molecular Weight442.87 g/mol
Exact Mass442.11
IUPAC Namemethyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2COc2cccc(F)c2)cc1
InChIInChI=1S/C23H20ClFN2O4/c1-14(15-6-8-16(9-7-15)23(29)30-2)27-22(28)20-10-17(24)12-26-21(20)13-31-19-5-3-4-18(25)11-19/h3-12,14H,13H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyXYZRSQJLPSOKAY-AWEZNQCLSA-N
XLogP4.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

CID 11577792
CID 11577792
CID 6498662
CID 6498662
CID 11204472
CID 11204472
CID 11502889
CID 11502889
CID 11502930
CID 11502930
CID 11561083
CID 11561083
CID 11582853
CID 11582853
CID 11618662
CID 11618662
CID 11626153
CID 11626153
CID 11683088
CID 11683088
CID 11697738
CID 11697738
CID 58905312
CID 58905312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 68862637) is methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2COc2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is XYZRSQJLPSOKAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClFN2O4/c1-14(15-6-8-16(9-7-15)23(29)30-2)27-22(28)20-10-17(24)12-26-21(20)13-31-19-5-3-4-18(25)11-19/h3-12,14H,13H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 442.87 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-chloro-2-[(3-fluorophenoxy)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 68862637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).