3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one

C23H32F3N3O — CID 24817374

IUPAC3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
SMILESCC1(CCC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1
InChIInChI=1S/C23H32F3N3O/c1-22(9-10-22)8-7-21(30)29-11-3-6-20(17-29)28-14-12-27(13-15-28)19-5-2-4-18(16-19)23(24,25)26/h2,4-5,16,20H,3,6-15,17H2,1H3
InChIKeySDIQZKLSJSBSET-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.40
Rot. Bonds5

About 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one

3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 24817374) has the molecular formula C23H32F3N3O and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID24817374
Molecular FormulaC23H32F3N3O
Molecular Weight423.52 g/mol
Exact Mass423.25
IUPAC Name3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
SMILESCC1(CCC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1
InChIInChI=1S/C23H32F3N3O/c1-22(9-10-22)8-7-21(30)29-11-3-6-20(17-29)28-14-12-27(13-15-28)19-5-2-4-18(16-19)23(24,25)26/h2,4-5,16,20H,3,6-15,17H2,1H3
InChIKeySDIQZKLSJSBSET-UHFFFAOYSA-N
XLogP4.40
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one (CID 24817374) is 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one is CC1(CCC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1.
What is the InChIKey of 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is SDIQZKLSJSBSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O/c1-22(9-10-22)8-7-21(30)29-11-3-6-20(17-29)28-14-12-27(13-15-28)19-5-2-4-18(16-19)23(24,25)26/h2,4-5,16,20H,3,6-15,17H2,1H3.
What are the key properties of 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 423.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24817374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).