(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone

C18H22F3N3O — CID 25196792

IUPAC(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)nc1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C18H22F3N3O/c19-18(20,21)16-5-4-12(11-22-16)14-10-15(14)17(25)24-8-6-23(7-9-24)13-2-1-3-13/h4-5,11,13-15H,1-3,6-10H2/t14-,15+/m0/s1
InChIKeyODHVWXCDTWEUDK-LSDHHAIUSA-N
MW353.39 g/mol
LogP2.90
Rot. Bonds3

About (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone

(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone (PubChem CID 25196792) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone.

Molecular Properties

Compound Name(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
PubChem CID25196792
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)nc1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C18H22F3N3O/c19-18(20,21)16-5-4-12(11-22-16)14-10-15(14)17(25)24-8-6-23(7-9-24)13-2-1-3-13/h4-5,11,13-15H,1-3,6-10H2/t14-,15+/m0/s1
InChIKeyODHVWXCDTWEUDK-LSDHHAIUSA-N
XLogP2.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
The IUPAC name of (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone (CID 25196792) is (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone.
What is the SMILES notation for (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
The canonical SMILES for (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)nc1)N1CCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
The InChIKey is ODHVWXCDTWEUDK-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22F3N3O/c19-18(20,21)16-5-4-12(11-22-16)14-10-15(14)17(25)24-8-6-23(7-9-24)13-2-1-3-13/h4-5,11,13-15H,1-3,6-10H2/t14-,15+/m0/s1.
What are the key properties of (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone has a molecular weight of 353.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone is sourced from PubChem (CID 25196792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).