4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide

C27H35FN2O3 — CID 129454122

IUPAC4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
SMILESCOCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)C1
InChIInChI=1S/C27H35FN2O3/c1-32-15-12-30-11-8-22(20-30)19-29-26(31)27(9-13-33-14-10-27)18-21-4-2-5-23(16-21)24-6-3-7-25(28)17-24/h2-7,16-17,22H,8-15,18-20H2,1H3,(H,29,31)/t22-/m1/s1
InChIKeyCVMRTXWHVSMORJ-JOCHJYFZSA-N
MW454.59 g/mol
LogP3.92
Rot. Bonds9

About 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide

4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 129454122) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
PubChem CID129454122
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
SMILESCOCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)C1
InChIInChI=1S/C27H35FN2O3/c1-32-15-12-30-11-8-22(20-30)19-29-26(31)27(9-13-33-14-10-27)18-21-4-2-5-23(16-21)24-6-3-7-25(28)17-24/h2-7,16-17,22H,8-15,18-20H2,1H3,(H,29,31)/t22-/m1/s1
InChIKeyCVMRTXWHVSMORJ-JOCHJYFZSA-N
XLogP3.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(3-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 132779071
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 110111262
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129456443
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455362
3-(5-fluoro-2-methylphenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 126442048
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
CID 110085030
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761
4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(3R)-oxan-3-yl]oxane-4-carboxamide
CID 129457040

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide (CID 129454122) is 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide is COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)C1.
What is the InChIKey of 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is CVMRTXWHVSMORJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-32-15-12-30-11-8-22(20-30)19-29-26(31)27(9-13-33-14-10-27)18-21-4-2-5-23(16-21)24-6-3-7-25(28)17-24/h2-7,16-17,22H,8-15,18-20H2,1H3,(H,29,31)/t22-/m1/s1.
What are the key properties of 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide?
4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129454122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).