methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C20H20ClF3N2O4 — CID 143625956

IUPACmethyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(C)=O)C(C)C
InChIInChI=1S/C20H20ClF3N2O4/c1-11(2)26(12(3)27)17-6-5-14(8-15(17)19(28)29-4)30-18-16(20(22,23)24)7-13(9-21)10-25-18/h5-8,10-11H,9H2,1-4H3
InChIKeySCIXPKSSSKLJLQ-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.18
Rot. Bonds6

About methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 143625956) has the molecular formula C20H20ClF3N2O4 and a molecular weight of 444.84 g/mol. Its IUPAC name is methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID143625956
Molecular FormulaC20H20ClF3N2O4
Molecular Weight444.84 g/mol
Exact Mass444.11
IUPAC Namemethyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(C)=O)C(C)C
InChIInChI=1S/C20H20ClF3N2O4/c1-11(2)26(12(3)27)17-6-5-14(8-15(17)19(28)29-4)30-18-16(20(22,23)24)7-13(9-21)10-25-18/h5-8,10-11H,9H2,1-4H3
InChIKeySCIXPKSSSKLJLQ-UHFFFAOYSA-N
XLogP5.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115878
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(pyrimidin-5-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate
CID 158255399
methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59665251
5-[[5-(1H-imidazol-2-ylsulfanylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 160716246
2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(pyrimidin-2-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 161192720
3-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-3-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 58115712
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115604
amino-[N-chloro-2-methoxycarbonyl-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]azanide
CID 59665164
methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115798
methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115673
5-[[5-[[(3-bromo-6-methyl-2-pyridinyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 159158179
ethane;methyl 5-[4-(aminomethyl)-2-(trifluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 143518797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 143625956) is methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(C)=O)C(C)C.
What is the InChIKey of methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is SCIXPKSSSKLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4/c1-11(2)26(12(3)27)17-6-5-14(8-15(17)19(28)29-4)30-18-16(20(22,23)24)7-13(9-21)10-25-18/h5-8,10-11H,9H2,1-4H3.
What are the key properties of methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 444.84 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(propan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 143625956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).