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

C21H25F2N3O2 — CID 58472181

IUPACtert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(Cc3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C21H25F2N3O2/c1-21(2,3)28-20(27)26-6-4-25(5-7-26)19-11-16(13-24-14-19)8-15-9-17(22)12-18(23)10-15/h9-14H,4-8H2,1-3H3
InChIKeyKJSJMPKCKFUXBZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.01
Rot. Bonds3

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

tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58472181) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58472181
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Nametert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(Cc3cc(F)cc(F)c3)c2)CC1
InChIInChI=1S/C21H25F2N3O2/c1-21(2,3)28-20(27)26-6-4-25(5-7-26)19-11-16(13-24-14-19)8-15-9-17(22)12-18(23)10-15/h9-14H,4-8H2,1-3H3
InChIKeyKJSJMPKCKFUXBZ-UHFFFAOYSA-N
XLogP4.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Deschloro Loratadine
CID 12884174
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
Tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 54580880
methyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 4070060
(3R,4R)-1-pyridin-3-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797225
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
2,2-dimethyl-1-[4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 76313857
1-[4-(4-Fluorophenyl)butyl]-4-pyridin-3-ylpiperazine;oxalic acid
CID 162653992
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate (CID 58472181) is tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cncc(Cc3cc(F)cc(F)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KJSJMPKCKFUXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-21(2,3)28-20(27)26-6-4-25(5-7-26)19-11-16(13-24-14-19)8-15-9-17(22)12-18(23)10-15/h9-14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3,5-difluorophenyl)methyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58472181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).