1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride

C19H32Cl2FN3O — CID 68978228

IUPAC1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride
SMILESCNCC(CCN1CC(N2CCC(O)CC2)C1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C19H30FN3O.2ClH/c1-21-12-16(15-2-4-17(20)5-3-15)6-9-22-13-18(14-22)23-10-7-19(24)8-11-23;;/h2-5,16,18-19,21,24H,6-14H2,1H3;2*1H
InChIKeyIMSPASOCCSIBCQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.50
Rot. Bonds7

About 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride

1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride (PubChem CID 68978228) has the molecular formula C19H32Cl2FN3O and a molecular weight of 408.39 g/mol. Its IUPAC name is 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride
PubChem CID68978228
Molecular FormulaC19H32Cl2FN3O
Molecular Weight408.39 g/mol
Exact Mass407.19
IUPAC Name1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride
SMILESCNCC(CCN1CC(N2CCC(O)CC2)C1)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C19H30FN3O.2ClH/c1-21-12-16(15-2-4-17(20)5-3-15)6-9-22-13-18(14-22)23-10-7-19(24)8-11-23;;/h2-5,16,18-19,21,24H,6-14H2,1H3;2*1H
InChIKeyIMSPASOCCSIBCQ-UHFFFAOYSA-N
XLogP2.50
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride?
The IUPAC name of 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride (CID 68978228) is 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride is CNCC(CCN1CC(N2CCC(O)CC2)C1)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride?
The InChIKey is IMSPASOCCSIBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O.2ClH/c1-21-12-16(15-2-4-17(20)5-3-15)6-9-22-13-18(14-22)23-10-7-19(24)8-11-23;;/h2-5,16,18-19,21,24H,6-14H2,1H3;2*1H.
What are the key properties of 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride?
1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride has a molecular weight of 408.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 68978228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).