N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide

C26H30FN3O4 — CID 162796057

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2CCNC[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)cc1OC
InChIInChI=1S/C26H30FN3O4/c1-32-23-8-3-17(11-25(23)33-2)15-29-26(31)13-19-9-10-28-16-20(19)12-22-14-24(34-30-22)18-4-6-21(27)7-5-18/h3-8,11,14,19-20,28H,9-10,12-13,15-16H2,1-2H3,(H,29,31)/t19-,20+/m1/s1
InChIKeyHTOMTVAYSJYKFE-UXHICEINSA-N
MW467.54 g/mol
LogP3.97
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 162796057) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID162796057
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2CCNC[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)cc1OC
InChIInChI=1S/C26H30FN3O4/c1-32-23-8-3-17(11-25(23)33-2)15-29-26(31)13-19-9-10-28-16-20(19)12-22-14-24(34-30-22)18-4-6-21(27)7-5-18/h3-8,11,14,19-20,28H,9-10,12-13,15-16H2,1-2H3,(H,29,31)/t19-,20+/m1/s1
InChIKeyHTOMTVAYSJYKFE-UXHICEINSA-N
XLogP3.97
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 40777425
N-[(4-fluorophenyl)methyl]-2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 74734699
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S,4S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 162796751
2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162917916
2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 162804200
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
CID 26743332
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-phenylacetamide
CID 74734735
2-[(3R,4R)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162796815
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74734782
N-[2-(dimethylamino)ethyl]-2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 74734697
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40777410
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74734759

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (CID 162796057) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is COc1ccc(CNC(=O)C[C@H]2CCNC[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is HTOMTVAYSJYKFE-UXHICEINSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-32-23-8-3-17(11-25(23)33-2)15-29-26(31)13-19-9-10-28-16-20(19)12-22-14-24(34-30-22)18-4-6-21(27)7-5-18/h3-8,11,14,19-20,28H,9-10,12-13,15-16H2,1-2H3,(H,29,31)/t19-,20+/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 467.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3R,4R)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 162796057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).