ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate

C19H23ClF3N3O4 — CID 89065822

IUPACethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate
SMILESC/C=C(\C)OC(=O)N1CCC(Nc2cc(Cl)ncc2C(=O)OCC)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C19H23ClF3N3O4/c1-4-11(3)30-18(28)26-7-6-14(13(10-26)19(21,22)23)25-15-8-16(20)24-9-12(15)17(27)29-5-2/h4,8-9,13-14H,5-7,10H2,1-3H3,(H,24,25)/b11-4+/t13-,14?/m0/s1
InChIKeyZZQVGPYFVIZGDG-ULUXNLAPSA-N
MW449.86 g/mol
LogP4.64
Rot. Bonds5

About ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate

ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate (PubChem CID 89065822) has the molecular formula C19H23ClF3N3O4 and a molecular weight of 449.86 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate
PubChem CID89065822
Molecular FormulaC19H23ClF3N3O4
Molecular Weight449.86 g/mol
Exact Mass449.13
IUPAC Nameethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate
SMILESC/C=C(\C)OC(=O)N1CCC(Nc2cc(Cl)ncc2C(=O)OCC)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C19H23ClF3N3O4/c1-4-11(3)30-18(28)26-7-6-14(13(10-26)19(21,22)23)25-15-8-16(20)24-9-12(15)17(27)29-5-2/h4,8-9,13-14H,5-7,10H2,1-3H3,(H,24,25)/b11-4+/t13-,14?/m0/s1
InChIKeyZZQVGPYFVIZGDG-ULUXNLAPSA-N
XLogP4.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate (CID 89065822) is ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate is C/C=C(\C)OC(=O)N1CCC(Nc2cc(Cl)ncc2C(=O)OCC)[C@@H](C(F)(F)F)C1.
What is the InChIKey of ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate?
The InChIKey is ZZQVGPYFVIZGDG-ULUXNLAPSA-N. The full InChI is InChI=1S/C19H23ClF3N3O4/c1-4-11(3)30-18(28)26-7-6-14(13(10-26)19(21,22)23)25-15-8-16(20)24-9-12(15)17(27)29-5-2/h4,8-9,13-14H,5-7,10H2,1-3H3,(H,24,25)/b11-4+/t13-,14?/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate?
ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate has a molecular weight of 449.86 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-[(E)-but-2-en-2-yl]oxycarbonyl-3-(trifluoromethyl)piperidin-4-yl]amino]-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 89065822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).