(4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

C23H26F3N3O2 — CID 24947939

IUPAC(4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2/c1-27-15-17-14-16(22(30)29-12-10-28(11-13-29)19-5-6-19)2-9-21(17)31-20-7-3-18(4-8-20)23(24,25)26/h2-4,7-9,14,19,27H,5-6,10-13,15H2,1H3
InChIKeyHIZHUDHSNMVOFW-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.14
Rot. Bonds6

About (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

(4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 24947939) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID24947939
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2/c1-27-15-17-14-16(22(30)29-12-10-28(11-13-29)19-5-6-19)2-9-21(17)31-20-7-3-18(4-8-20)23(24,25)26/h2-4,7-9,14,19,27H,5-6,10-13,15H2,1H3
InChIKeyHIZHUDHSNMVOFW-UHFFFAOYSA-N
XLogP4.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (CID 24947939) is (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is HIZHUDHSNMVOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-27-15-17-14-16(22(30)29-12-10-28(11-13-29)19-5-6-19)2-9-21(17)31-20-7-3-18(4-8-20)23(24,25)26/h2-4,7-9,14,19,27H,5-6,10-13,15H2,1H3.
What are the key properties of (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
(4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 433.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylpiperazin-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 24947939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).