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

C37H31Cl2F2N3O5 — CID 158254353

IUPACmethyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc(F)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN2O3.C14H11ClFNO2/c1-14(16-5-7-17(8-6-16)23(29)30-2)27-22(28)20-12-18(24)13-26-21(20)11-15-3-9-19(25)10-4-15;1-19-14(18)12-7-10(15)8-17-13(12)6-9-2-4-11(16)5-3-9/h3-10,12-14H,11H2,1-2H3,(H,27,28);2-5,7-8H,6H2,1H3/t14-;/m0./s1
InChIKeyGHCCLSPMZKHKPE-UQKRIMTDSA-N
MW706.57 g/mol
LogP7.99
Rot. Bonds9

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

methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 158254353) has the molecular formula C37H31Cl2F2N3O5 and a molecular weight of 706.57 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID158254353
Molecular FormulaC37H31Cl2F2N3O5
Molecular Weight706.57 g/mol
Exact Mass705.16
IUPAC Namemethyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1Cc1ccc(F)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN2O3.C14H11ClFNO2/c1-14(16-5-7-17(8-6-16)23(29)30-2)27-22(28)20-12-18(24)13-26-21(20)11-15-3-9-19(25)10-4-15;1-19-14(18)12-7-10(15)8-17-13(12)6-9-2-4-11(16)5-3-9/h3-10,12-14H,11H2,1-2H3,(H,27,28);2-5,7-8H,6H2,1H3/t14-;/m0./s1
InChIKeyGHCCLSPMZKHKPE-UQKRIMTDSA-N
XLogP7.99
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.57
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905319
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 68877655
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate (CID 158254353) is methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1Cc1ccc(F)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)cnc2Cc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is GHCCLSPMZKHKPE-UQKRIMTDSA-N. The full InChI is InChI=1S/C23H20ClFN2O3.C14H11ClFNO2/c1-14(16-5-7-17(8-6-16)23(29)30-2)27-22(28)20-12-18(24)13-26-21(20)11-15-3-9-19(25)10-4-15;1-19-14(18)12-7-10(15)8-17-13(12)6-9-2-4-11(16)5-3-9/h3-10,12-14H,11H2,1-2H3,(H,27,28);2-5,7-8H,6H2,1H3/t14-;/m0./s1.
What are the key properties of methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate?
methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate has a molecular weight of 706.57 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158254353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).