tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate

C24H28FN3O4 — CID 175639985

IUPACtert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate
SMILESCOC1(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H28FN3O4/c1-23(2,3)32-22(29)28-12-10-24(30-4,11-13-28)20-6-5-7-21(27-20)31-16-18-9-8-17(15-26)14-19(18)25/h5-9,14H,10-13,16H2,1-4H3
InChIKeyHPIBMXGWLBHSAH-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate (PubChem CID 175639985) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate
PubChem CID175639985
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate
SMILESCOC1(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H28FN3O4/c1-23(2,3)32-22(29)28-12-10-24(30-4,11-13-28)20-6-5-7-21(27-20)31-16-18-9-8-17(15-26)14-19(18)25/h5-9,14H,10-13,16H2,1-4H3
InChIKeyHPIBMXGWLBHSAH-UHFFFAOYSA-N
XLogP4.54
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate (CID 175639985) is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate is COC1(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate?
The InChIKey is HPIBMXGWLBHSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-23(2,3)32-22(29)28-12-10-24(30-4,11-13-28)20-6-5-7-21(27-20)31-16-18-9-8-17(15-26)14-19(18)25/h5-9,14H,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate?
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 175639985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).