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

C24H30F2N2O2 — CID 58472183

IUPACtert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cncc(Cc3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C24H30F2N2O2/c1-24(2,3)30-23(29)28-8-6-17(7-9-28)4-5-18-10-20(16-27-15-18)11-19-12-21(25)14-22(26)13-19/h10,12-17H,4-9,11H2,1-3H3
InChIKeyIXSNDIXRFRAQJN-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.53
Rot. Bonds5

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

tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate (PubChem CID 58472183) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
PubChem CID58472183
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Nametert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cncc(Cc3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C24H30F2N2O2/c1-24(2,3)30-23(29)28-8-6-17(7-9-28)4-5-18-10-20(16-27-15-18)11-19-12-21(25)14-22(26)13-19/h10,12-17H,4-9,11H2,1-3H3
InChIKeyIXSNDIXRFRAQJN-UHFFFAOYSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Deschloro Loratadine
CID 12884174
1,1,1,3,3,3-hexafluoropropan-2-yl N-methyl-N-[(3-pyridin-4-ylphenyl)methyl]carbamate
CID 71656525
Tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 66554933
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669167
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
7-(5-Fluoro-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene
CID 71455359
2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-phenylpyridine
CID 145964547
Ethyl 3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 42602913
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702
US11459336, Example 53
CID 155386759
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
Tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56665588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate (CID 58472183) is tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2cncc(Cc3cc(F)cc(F)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
The InChIKey is IXSNDIXRFRAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-24(2,3)30-23(29)28-8-6-17(7-9-28)4-5-18-10-20(16-27-15-18)11-19-12-21(25)14-22(26)13-19/h10,12-17H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58472183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).