methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate

C25H20F7N2O5+ — CID 167370817

IUPACmethyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3C)ccc(C(F)(F)F)c2C)c(C)c[nH+]1
InChIInChI=1S/C25H19F7N2O5/c1-11-10-33-16(23(36)37-4)9-15(11)34-22(35)20-12(2)14(24(27,28)29)5-6-18(20)38-17-7-8-19(21(26)13(17)3)39-25(30,31)32/h5-10H,1-4H3,(H,33,34,35)/p+1
InChIKeyQLBSSPINSLPZLB-UHFFFAOYSA-O
MW561.43 g/mol
LogP6.31
Rot. Bonds6

About methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate

methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate (PubChem CID 167370817) has the molecular formula C25H20F7N2O5+ and a molecular weight of 561.43 g/mol. Its IUPAC name is methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate
PubChem CID167370817
Molecular FormulaC25H20F7N2O5+
Molecular Weight561.43 g/mol
Exact Mass561.13
IUPAC Namemethyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3C)ccc(C(F)(F)F)c2C)c(C)c[nH+]1
InChIInChI=1S/C25H19F7N2O5/c1-11-10-33-16(23(36)37-4)9-15(11)34-22(35)20-12(2)14(24(27,28)29)5-6-18(20)38-17-7-8-19(21(26)13(17)3)39-25(30,31)32/h5-10H,1-4H3,(H,33,34,35)/p+1
InChIKeyQLBSSPINSLPZLB-UHFFFAOYSA-O
XLogP6.31
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid
CID 165051756
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834
4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide
CID 142516859
4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406748
4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406338
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
methyl 5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-6-methylpyridine-2-carboxylate
CID 137406473
4-[[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370757
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784
N-(2-acetyl-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-methylbenzamide
CID 159075559
N-(3-carbamoylphenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410906
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406615

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate (CID 167370817) is methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate is COC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3C)ccc(C(F)(F)F)c2C)c(C)c[nH+]1.
What is the InChIKey of methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate?
The InChIKey is QLBSSPINSLPZLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19F7N2O5/c1-11-10-33-16(23(36)37-4)9-15(11)34-22(35)20-12(2)14(24(27,28)29)5-6-18(20)38-17-7-8-19(21(26)13(17)3)39-25(30,31)32/h5-10H,1-4H3,(H,33,34,35)/p+1.
What are the key properties of methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate?
methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate has a molecular weight of 561.43 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 167370817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).