ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate

C22H22F3N3O5 — CID 55782300

IUPACethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)nc1C
InChIInChI=1S/C22H22F3N3O5/c1-3-32-21(31)14-7-9-17(26-12(14)2)19(29)28-16-8-6-13(11-15(16)22(23,24)25)27-20(30)18-5-4-10-33-18/h6-9,11,18H,3-5,10H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyKCDXJHYFFKUAIJ-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 55782300) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID55782300
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Nameethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)nc1C
InChIInChI=1S/C22H22F3N3O5/c1-3-32-21(31)14-7-9-17(26-12(14)2)19(29)28-16-8-6-13(11-15(16)22(23,24)25)27-20(30)18-5-4-10-33-18/h6-9,11,18H,3-5,10H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyKCDXJHYFFKUAIJ-UHFFFAOYSA-N
XLogP3.96
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55782305
N-[4-[(5-chloro-2-methoxybenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781948
N-[4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886392
(2R)-N-[4-[(2-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 99782579
6-(dimethylamino)-N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87001389
N-[4-[(2-chloro-5-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781980
(2R)-N-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 51958687
N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55781927
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782372
N-[4-[(2-fluoro-5-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 166247509
N-[4-[(4-chloro-3-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate (CID 55782300) is ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is KCDXJHYFFKUAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-3-32-21(31)14-7-9-17(26-12(14)2)19(29)28-16-8-6-13(11-15(16)22(23,24)25)27-20(30)18-5-4-10-33-18/h6-9,11,18H,3-5,10H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 55782300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).