[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone

C23H26FNO4 — CID 96542061

IUPAC[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
SMILESCOc1cc(OC)cc(C2(O)CCN(C(=O)[C@H]3C[C@@H]3c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H26FNO4/c1-28-18-11-16(12-19(13-18)29-2)23(27)7-9-25(10-8-23)22(26)21-14-20(21)15-3-5-17(24)6-4-15/h3-6,11-13,20-21,27H,7-10,14H2,1-2H3/t20-,21+/m1/s1
InChIKeyLVASGRAHIKDMAZ-RTWAWAEBSA-N
MW399.46 g/mol
LogP3.46
Rot. Bonds5

About [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone

[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone (PubChem CID 96542061) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
PubChem CID96542061
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
SMILESCOc1cc(OC)cc(C2(O)CCN(C(=O)[C@H]3C[C@@H]3c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H26FNO4/c1-28-18-11-16(12-19(13-18)29-2)23(27)7-9-25(10-8-23)22(26)21-14-20(21)15-3-5-17(24)6-4-15/h3-6,11-13,20-21,27H,7-10,14H2,1-2H3/t20-,21+/m1/s1
InChIKeyLVASGRAHIKDMAZ-RTWAWAEBSA-N
XLogP3.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluorophenyl)cyclopropyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559905
[2-(4-fluorophenyl)cyclopropyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429835
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 119516884
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883
2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51896760
[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896892
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 94532811
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 98774935
1-[3-fluoro-4-[4-[2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
CID 51292338
2-(4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 45081780

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone (CID 96542061) is [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone is COc1cc(OC)cc(C2(O)CCN(C(=O)[C@H]3C[C@@H]3c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
The InChIKey is LVASGRAHIKDMAZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-28-18-11-16(12-19(13-18)29-2)23(27)7-9-25(10-8-23)22(26)21-14-20(21)15-3-5-17(24)6-4-15/h3-6,11-13,20-21,27H,7-10,14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone?
[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone has a molecular weight of 399.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 96542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).