1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate

C20H18F7N3O2 — CID 89480785

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2cccc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H18F7N3O2/c21-13-6-4-12(5-7-13)15-2-1-3-16(29-15)28-14-8-10-30(11-9-14)18(31)32-17(19(22,23)24)20(25,26)27/h1-7,14,17H,8-11H2,(H,28,29)
InChIKeyDSFCJZUWXJRAJX-UHFFFAOYSA-N
MW465.37 g/mol
LogP5.39
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 89480785) has the molecular formula C20H18F7N3O2 and a molecular weight of 465.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID89480785
Molecular FormulaC20H18F7N3O2
Molecular Weight465.37 g/mol
Exact Mass465.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2cccc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H18F7N3O2/c21-13-6-4-12(5-7-13)15-2-1-3-16(29-15)28-14-8-10-30(11-9-14)18(31)32-17(19(22,23)24)20(25,26)27/h1-7,14,17H,8-11H2,(H,28,29)
InChIKeyDSFCJZUWXJRAJX-UHFFFAOYSA-N
XLogP5.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 89480785) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(Nc2cccc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is DSFCJZUWXJRAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7N3O2/c21-13-6-4-12(5-7-13)15-2-1-3-16(29-15)28-14-8-10-30(11-9-14)18(31)32-17(19(22,23)24)20(25,26)27/h1-7,14,17H,8-11H2,(H,28,29).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 465.37 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(4-fluorophenyl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89480785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).