tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate

C24H32FN3O2 — CID 58472156

IUPACtert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
SMILESCc1ccc(Cc2cncc(CCC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C24H32FN3O2/c1-18-5-6-19(17-27-18)13-21-14-20(15-26-16-21)7-8-24(25)9-11-28(12-10-24)22(29)30-23(2,3)4/h5-6,14-17H,7-13H2,1-4H3
InChIKeyNTYAPQXTCFTUMW-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.05
Rot. Bonds5

About tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate (PubChem CID 58472156) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
PubChem CID58472156
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Nametert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
SMILESCc1ccc(Cc2cncc(CCC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C24H32FN3O2/c1-18-5-6-19(17-27-18)13-21-14-20(15-26-16-21)7-8-24(25)9-11-28(12-10-24)22(29)30-23(2,3)4/h5-6,14-17H,7-13H2,1-4H3
InChIKeyNTYAPQXTCFTUMW-UHFFFAOYSA-N
XLogP5.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Anabasamine
CID 161313
Anabasamine hydrochloride
CID 438950
Deschloro Loratadine
CID 12884174
(E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 5942248
1-[4-(13,14-Difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14554146
1-[4-(13-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885628
1-[4-(14-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885629
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
1-[4-(5,6-Dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
CID 524022
Tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 54580880
4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44403552
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate (CID 58472156) is tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate is Cc1ccc(Cc2cncc(CCC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
The InChIKey is NTYAPQXTCFTUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-18-5-6-19(17-27-18)13-21-14-20(15-26-16-21)7-8-24(25)9-11-28(12-10-24)22(29)30-23(2,3)4/h5-6,14-17H,7-13H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58472156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).