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

C24H28FN3O4 — CID 175639983

IUPACtert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C24H28FN3O4/c1-23(2,3)32-22(30)28-11-9-24(16-29,10-12-28)20-5-4-6-21(27-20)31-15-18-8-7-17(14-26)13-19(18)25/h4-8,13,29H,9-12,15-16H2,1-3H3
InChIKeyAJFGCFIDFJRAHQ-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.93
Rot. Bonds5

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

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 175639983) 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-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID175639983
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C24H28FN3O4/c1-23(2,3)32-22(30)28-11-9-24(16-29,10-12-28)20-5-4-6-21(27-20)31-15-18-8-7-17(14-26)13-19(18)25/h4-8,13,29H,9-12,15-16H2,1-3H3
InChIKeyAJFGCFIDFJRAHQ-UHFFFAOYSA-N
XLogP3.93
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 175639983) is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is AJFGCFIDFJRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-23(2,3)32-22(30)28-11-9-24(16-29,10-12-28)20-5-4-6-21(27-20)31-15-18-8-7-17(14-26)13-19(18)25/h4-8,13,29H,9-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 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-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 175639983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).