methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C16H18ClF3N2O2 — CID 162602015

IUPACmethyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)C1Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C16H18ClF3N2O2/c1-24-15(23)13-8-2-4-9(5-3-8)14(13)22-12-7-10(16(18,19)20)6-11(17)21-12/h6-9,13-14H,2-5H2,1H3,(H,21,22)/t8?,9?,13-,14?/m0/s1
InChIKeyZUKUDLJVOYJDKA-NGJFKVDOSA-N
MW362.78 g/mol
LogP4.14
Rot. Bonds3

About methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 162602015) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID162602015
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Namemethyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)C1Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C16H18ClF3N2O2/c1-24-15(23)13-8-2-4-9(5-3-8)14(13)22-12-7-10(16(18,19)20)6-11(17)21-12/h6-9,13-14H,2-5H2,1H3,(H,21,22)/t8?,9?,13-,14?/m0/s1
InChIKeyZUKUDLJVOYJDKA-NGJFKVDOSA-N
XLogP4.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 162602015) is methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)C1Nc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ZUKUDLJVOYJDKA-NGJFKVDOSA-N. The full InChI is InChI=1S/C16H18ClF3N2O2/c1-24-15(23)13-8-2-4-9(5-3-8)14(13)22-12-7-10(16(18,19)20)6-11(17)21-12/h6-9,13-14H,2-5H2,1H3,(H,21,22)/t8?,9?,13-,14?/m0/s1.
What are the key properties of methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 362.78 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 162602015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).