methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate

C17H14ClF3N2O4 — CID 18273639

IUPACmethyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1
InChIInChI=1S/C17H14ClF3N2O4/c1-27-16(26)11-4-2-10(3-5-11)7-22-14(24)9-23-8-12(17(19,20)21)6-13(18)15(23)25/h2-6,8H,7,9H2,1H3,(H,22,24)
InChIKeyBSWJUDIODSKDPK-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate (PubChem CID 18273639) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate
PubChem CID18273639
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC Namemethyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1
InChIInChI=1S/C17H14ClF3N2O4/c1-27-16(26)11-4-2-10(3-5-11)7-22-14(24)9-23-8-12(17(19,20)21)6-13(18)15(23)25/h2-6,8H,7,9H2,1H3,(H,22,24)
InChIKeyBSWJUDIODSKDPK-UHFFFAOYSA-N
XLogP2.62
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-(benzylcarbamoyl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 5181987
methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
CID 18526237
N-(4-acetylphenyl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 3966797
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 55361512
N-tert-butyl-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2587466
3-chloro-1-(2-oxopropyl)-5-(trifluoromethyl)pyridin-2-one
CID 8894290
N-(4-tert-butylphenyl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7183544
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5001004
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-naphthalen-1-ylacetamide
CID 2097457
(2S)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2110344
N-(5-chloro-2-methoxyphenyl)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2555513
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 18118827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate (CID 18273639) is methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1.
What is the InChIKey of methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate?
The InChIKey is BSWJUDIODSKDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-27-16(26)11-4-2-10(3-5-11)7-22-14(24)9-23-8-12(17(19,20)21)6-13(18)15(23)25/h2-6,8H,7,9H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate has a molecular weight of 402.76 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 18273639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).