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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Related Compounds

1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
CID 11349677
(3S)-3-(4-fluorophenyl)-5-(3-morpholin-4-ylazetidin-1-yl)pentan-1-amine;dihydrochloride
CID 68979967
(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride
CID 68977842
2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;dihydrochloride
CID 69031015
3-(4-fluorophenyl)-4-(methylamino)butan-1-ol
CID 59012185
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
1-[3-(4-fluorophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol
CID 106674209
2-(4-fluorophenyl)-N-methylhexan-1-amine
CID 79442456
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)propan-1-ol
CID 79916131
1-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 23661548
[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
CID 69326931
acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161003459

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).