tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate

C23H26FN3O3 — CID 44820148

IUPACtert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(C#N)c(F)c3)nc2)CC1
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-10-8-16(9-11-27)18-4-6-19(26-14-18)15-29-20-7-5-17(13-25)21(24)12-20/h4-7,12,14,16H,8-11,15H2,1-3H3
InChIKeyNFSBWAXNELERCD-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 44820148) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID44820148
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(C#N)c(F)c3)nc2)CC1
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-10-8-16(9-11-27)18-4-6-19(26-14-18)15-29-20-7-5-17(13-25)21(24)12-20/h4-7,12,14,16H,8-11,15H2,1-3H3
InChIKeyNFSBWAXNELERCD-UHFFFAOYSA-N
XLogP4.79
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 118420229
CID 118420229
CID 118429888
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CID 3126290
CID 3126290
CID 16748318
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CID 10386162
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CID 11294476
CID 11294476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 44820148) is tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3ccc(C#N)c(F)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is NFSBWAXNELERCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-10-8-16(9-11-27)18-4-6-19(26-14-18)15-29-20-7-5-17(13-25)21(24)12-20/h4-7,12,14,16H,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(4-cyano-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.79, 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-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 44820148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).