2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid

C23H32F3N3O3 — CID 154887726

IUPAC2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(Cc2ccc(CN3CCCC(C(C)(C)O)C3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.C2HF3O2/c1-16-12-17(2)24(22-16)14-19-9-7-18(8-10-19)13-23-11-5-6-20(15-23)21(3,4)25;3-2(4,5)1(6)7/h7-10,12,20,25H,5-6,11,13-15H2,1-4H3;(H,6,7)
InChIKeyCUUNPUYQQCSRPP-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.16
Rot. Bonds5

About 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid

2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 154887726) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID154887726
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(Cc2ccc(CN3CCCC(C(C)(C)O)C3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.C2HF3O2/c1-16-12-17(2)24(22-16)14-19-9-7-18(8-10-19)13-23-11-5-6-20(15-23)21(3,4)25;3-2(4,5)1(6)7/h7-10,12,20,25H,5-6,11,13-15H2,1-4H3;(H,6,7)
InChIKeyCUUNPUYQQCSRPP-UHFFFAOYSA-N
XLogP4.16
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid (CID 154887726) is 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid is Cc1cc(C)n(Cc2ccc(CN3CCCC(C(C)(C)O)C3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is CUUNPUYQQCSRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.C2HF3O2/c1-16-12-17(2)24(22-16)14-19-9-7-18(8-10-19)13-23-11-5-6-20(15-23)21(3,4)25;3-2(4,5)1(6)7/h7-10,12,20,25H,5-6,11,13-15H2,1-4H3;(H,6,7).
What are the key properties of 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid?
2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 455.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).