4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide

C27H31FN4O3 — CID 25330322

IUPAC4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C27H31FN4O3/c1-18-6-4-7-19(2)32(18)24(33)17-35-23-12-10-20(11-13-23)27(34)30-25(26-29-14-15-31(26)3)21-8-5-9-22(28)16-21/h5,8-16,18-19,25H,4,6-7,17H2,1-3H3,(H,30,34)/t18-,19-,25+/m1/s1
InChIKeyURHWUSLTKGCIDY-RRQZXNHTSA-N
MW478.57 g/mol
LogP4.25
Rot. Bonds7

About 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide

4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 25330322) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID25330322
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C27H31FN4O3/c1-18-6-4-7-19(2)32(18)24(33)17-35-23-12-10-20(11-13-23)27(34)30-25(26-29-14-15-31(26)3)21-8-5-9-22(28)16-21/h5,8-16,18-19,25H,4,6-7,17H2,1-3H3,(H,30,34)/t18-,19-,25+/m1/s1
InChIKeyURHWUSLTKGCIDY-RRQZXNHTSA-N
XLogP4.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 46528259
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27900176
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 46698449
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25406619
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47014692

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide (CID 25330322) is 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide is C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1.
What is the InChIKey of 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is URHWUSLTKGCIDY-RRQZXNHTSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-18-6-4-7-19(2)32(18)24(33)17-35-23-12-10-20(11-13-23)27(34)30-25(26-29-14-15-31(26)3)21-8-5-9-22(28)16-21/h5,8-16,18-19,25H,4,6-7,17H2,1-3H3,(H,30,34)/t18-,19-,25+/m1/s1.
What are the key properties of 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide?
4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 25330322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).