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

C23H25F2N3O3 — CID 175639980

IUPACtert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H25F2N3O3/c1-22(2,3)31-21(29)28-11-9-23(25,10-12-28)19-5-4-6-20(27-19)30-15-17-8-7-16(14-26)13-18(17)24/h4-8,13H,9-12,15H2,1-3H3
InChIKeyCDDVDOBOZKADFW-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.87
Rot. Bonds4

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

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 175639980) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
PubChem CID175639980
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nametert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C23H25F2N3O3/c1-22(2,3)31-21(29)28-11-9-23(25,10-12-28)19-5-4-6-20(27-19)30-15-17-8-7-16(14-26)13-18(17)24/h4-8,13H,9-12,15H2,1-3H3
InChIKeyCDDVDOBOZKADFW-UHFFFAOYSA-N
XLogP4.87
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (CID 175639980) is tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is CDDVDOBOZKADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-22(2,3)31-21(29)28-11-9-23(25,10-12-28)19-5-4-6-20(27-19)30-15-17-8-7-16(14-26)13-18(17)24/h4-8,13H,9-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175639980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).