(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide

C28H37FN2O3 — CID 129455270

IUPAC(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3CCC(C)CC3)CCCO2)cc1
InChIInChI=1S/C28H37FN2O3/c1-21-11-16-31(17-12-21)15-4-14-30-27(32)28(13-3-18-34-28)20-22-5-7-23(8-6-22)25-19-24(29)9-10-26(25)33-2/h5-10,19,21H,3-4,11-18,20H2,1-2H3,(H,30,32)/t28-/m0/s1
InChIKeyHTEZQVXUZILJQR-NDEPHWFRSA-N
MW468.61 g/mol
LogP4.83
Rot. Bonds9

About (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide

(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide (PubChem CID 129455270) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide
PubChem CID129455270
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Name(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3CCC(C)CC3)CCCO2)cc1
InChIInChI=1S/C28H37FN2O3/c1-21-11-16-31(17-12-21)15-4-14-30-27(32)28(13-3-18-34-28)20-22-5-7-23(8-6-22)25-19-24(29)9-10-26(25)33-2/h5-10,19,21H,3-4,11-18,20H2,1-2H3,(H,30,32)/t28-/m0/s1
InChIKeyHTEZQVXUZILJQR-NDEPHWFRSA-N
XLogP4.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]oxolane-2-carboxamide
CID 129457272
(2R)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]oxolane-2-carboxamide
CID 129454956
2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxolane-2-carboxamide
CID 132779173
2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxylic acid
CID 110248554
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 132779821
(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 129456579
(2R)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 129455798
tert-butyl 4-[[(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carbonyl]amino]piperidine-1-carboxylate
CID 124986963
(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 95806174
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 155983023
(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 129457151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide (CID 129455270) is (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide is COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3CCC(C)CC3)CCCO2)cc1.
What is the InChIKey of (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide?
The InChIKey is HTEZQVXUZILJQR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H37FN2O3/c1-21-11-16-31(17-12-21)15-4-14-30-27(32)28(13-3-18-34-28)20-22-5-7-23(8-6-22)25-19-24(29)9-10-26(25)33-2/h5-10,19,21H,3-4,11-18,20H2,1-2H3,(H,30,32)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide?
(2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]oxolane-2-carboxamide is sourced from PubChem (CID 129455270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).