[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

C17H23F3N4O2 — CID 89487916

IUPAC[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CN(c3ccc(C(F)(F)F)cn3)C2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-12(2)22-5-7-23(8-6-22)16(25)26-14-10-24(11-14)15-4-3-13(9-21-15)17(18,19)20/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeySHCHCUDIZZOADU-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.45
Rot. Bonds3

About [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487916) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487916
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CN(c3ccc(C(F)(F)F)cn3)C2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-12(2)22-5-7-23(8-6-22)16(25)26-14-10-24(11-14)15-4-3-13(9-21-15)17(18,19)20/h3-4,9,12,14H,5-8,10-11H2,1-2H3
InChIKeySHCHCUDIZZOADU-UHFFFAOYSA-N
XLogP2.45
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2928555
CID 2928555
CID 2741632
CID 2741632
CID 89487613
CID 89487613
CID 89487906
CID 89487906
CID 2741559
CID 2741559
CID 58464121
CID 58464121
CID 86730056
CID 86730056
CID 89487397
CID 89487397
CID 89487403
CID 89487403
CID 89487566
CID 89487566
CID 89487574
CID 89487574
CID 89487728
CID 89487728

Frequently Asked Questions

What is the IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487916) is [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CN(c3ccc(C(F)(F)F)cn3)C2)CC1.
What is the InChIKey of [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is SHCHCUDIZZOADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-12(2)22-5-7-23(8-6-22)16(25)26-14-10-24(11-14)15-4-3-13(9-21-15)17(18,19)20/h3-4,9,12,14H,5-8,10-11H2,1-2H3.
What are the key properties of [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).