3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide

C22H27FN2O3 — CID 119070143

IUPAC3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCCN1CCC(CNC(=O)c2cccc(-c3ccc(O)c(F)c3)c2)C1
InChIInChI=1S/C22H27FN2O3/c1-28-11-3-9-25-10-8-16(15-25)14-24-22(27)19-5-2-4-17(12-19)18-6-7-21(26)20(23)13-18/h2,4-7,12-13,16,26H,3,8-11,14-15H2,1H3,(H,24,27)
InChIKeyZCKNPVBTJQDYAM-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.29
Rot. Bonds8

About 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide

3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 119070143) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID119070143
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCCN1CCC(CNC(=O)c2cccc(-c3ccc(O)c(F)c3)c2)C1
InChIInChI=1S/C22H27FN2O3/c1-28-11-3-9-25-10-8-16(15-25)14-24-22(27)19-5-2-4-17(12-19)18-6-7-21(26)20(23)13-18/h2,4-7,12-13,16,26H,3,8-11,14-15H2,1H3,(H,24,27)
InChIKeyZCKNPVBTJQDYAM-UHFFFAOYSA-N
XLogP3.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 122559398
3-(5-fluoro-2-methylphenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 126442048
N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)benzamide
CID 125176783
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
3-(4-fluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 124842945
3-(3,4-difluorophenyl)-N-(oxan-4-ylmethyl)benzamide
CID 118793007
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 98479465
3-(cyclopropanecarbonylamino)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 50982203
3-hydroxy-N-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95194185
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide (CID 119070143) is 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide is COCCCN1CCC(CNC(=O)c2cccc(-c3ccc(O)c(F)c3)c2)C1.
What is the InChIKey of 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is ZCKNPVBTJQDYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-28-11-3-9-25-10-8-16(15-25)14-24-22(27)19-5-2-4-17(12-19)18-6-7-21(26)20(23)13-18/h2,4-7,12-13,16,26H,3,8-11,14-15H2,1H3,(H,24,27).
What are the key properties of 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide?
3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 386.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 119070143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).