1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid

C20H23F5N4O2 — CID 167763649

IUPAC1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(C2CCCN(Cc3cnn(C4CNC4)c3)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N4.C2HF3O2/c19-17-4-3-14(6-18(17)20)15-2-1-5-23(12-15)10-13-7-22-24(11-13)16-8-21-9-16;3-2(4,5)1(6)7/h3-4,6-7,11,15-16,21H,1-2,5,8-10,12H2;(H,6,7)
InChIKeyHGINLDIEBODREI-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.32
Rot. Bonds4

About 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid

1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 167763649) has the molecular formula C20H23F5N4O2 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID167763649
Molecular FormulaC20H23F5N4O2
Molecular Weight446.42 g/mol
Exact Mass446.17
IUPAC Name1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(C2CCCN(Cc3cnn(C4CNC4)c3)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N4.C2HF3O2/c19-17-4-3-14(6-18(17)20)15-2-1-5-23(12-15)10-13-7-22-24(11-13)16-8-21-9-16;3-2(4,5)1(6)7/h3-4,6-7,11,15-16,21H,1-2,5,8-10,12H2;(H,6,7)
InChIKeyHGINLDIEBODREI-UHFFFAOYSA-N
XLogP3.32
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid (CID 167763649) is 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid is Fc1ccc(C2CCCN(Cc3cnn(C4CNC4)c3)C2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HGINLDIEBODREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4.C2HF3O2/c19-17-4-3-14(6-18(17)20)15-2-1-5-23(12-15)10-13-7-22-24(11-13)16-8-21-9-16;3-2(4,5)1(6)7/h3-4,6-7,11,15-16,21H,1-2,5,8-10,12H2;(H,6,7).
What are the key properties of 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 446.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-3-(3,4-difluorophenyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).