(3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C23H30F3N5O — CID 24791460

IUPAC(3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n(C)n1
InChIInChI=1S/C23H30F3N5O/c1-3-18-15-21(28(2)27-18)22(32)31-9-5-8-20(16-31)30-12-10-29(11-13-30)19-7-4-6-17(14-19)23(24,25)26/h4,6-7,14-15,20H,3,5,8-13,16H2,1-2H3
InChIKeyFKORPMNLLHLNBK-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.43
Rot. Bonds4

About (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

(3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24791460) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24791460
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n(C)n1
InChIInChI=1S/C23H30F3N5O/c1-3-18-15-21(28(2)27-18)22(32)31-9-5-8-20(16-31)30-12-10-29(11-13-30)19-7-4-6-17(14-19)23(24,25)26/h4,6-7,14-15,20H,3,5,8-13,16H2,1-2H3
InChIKeyFKORPMNLLHLNBK-UHFFFAOYSA-N
XLogP3.43
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24791460) is (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is CCc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is FKORPMNLLHLNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-3-18-15-21(28(2)27-18)22(32)31-9-5-8-20(16-31)30-12-10-29(11-13-30)19-7-4-6-17(14-19)23(24,25)26/h4,6-7,14-15,20H,3,5,8-13,16H2,1-2H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
(3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 449.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24791460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).