ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate

C19H25ClF3N3O4 — CID 58439837

IUPACethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C19H25ClF3N3O4/c1-5-29-16(27)11-9-24-15(20)8-14(11)25-13-6-7-26(10-12(13)19(21,22)23)17(28)30-18(2,3)4/h8-9,12-13H,5-7,10H2,1-4H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyNMMDZZTUJNIITH-QWHCGFSZSA-N
MW451.87 g/mol
LogP4.51
Rot. Bonds4

About ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58439837) has the molecular formula C19H25ClF3N3O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58439837
Molecular FormulaC19H25ClF3N3O4
Molecular Weight451.87 g/mol
Exact Mass451.15
IUPAC Nameethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C19H25ClF3N3O4/c1-5-29-16(27)11-9-24-15(20)8-14(11)25-13-6-7-26(10-12(13)19(21,22)23)17(28)30-18(2,3)4/h8-9,12-13H,5-7,10H2,1-4H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyNMMDZZTUJNIITH-QWHCGFSZSA-N
XLogP4.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate (CID 58439837) is ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is NMMDZZTUJNIITH-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25ClF3N3O4/c1-5-29-16(27)11-9-24-15(20)8-14(11)25-13-6-7-26(10-12(13)19(21,22)23)17(28)30-18(2,3)4/h8-9,12-13H,5-7,10H2,1-4H3,(H,24,25)/t12-,13+/m0/s1.
What are the key properties of ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 451.87 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58439837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).