N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide

C26H34FN3O2 — CID 11374050

IUPACN-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)NCCN(C)C)cc(C)c1N1C[C@@H](Cc2ccccc2F)C[C@@H](C)C1=O
InChIInChI=1S/C26H34FN3O2/c1-17-13-22(25(31)28-10-11-29(4)5)14-18(2)24(17)30-16-20(12-19(3)26(30)32)15-21-8-6-7-9-23(21)27/h6-9,13-14,19-20H,10-12,15-16H2,1-5H3,(H,28,31)/t19-,20-/m1/s1
InChIKeyPNYBCHZXLYZQGR-WOJBJXKFSA-N
MW439.58 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide

N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide (PubChem CID 11374050) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide
PubChem CID11374050
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)NCCN(C)C)cc(C)c1N1C[C@@H](Cc2ccccc2F)C[C@@H](C)C1=O
InChIInChI=1S/C26H34FN3O2/c1-17-13-22(25(31)28-10-11-29(4)5)14-18(2)24(17)30-16-20(12-19(3)26(30)32)15-21-8-6-7-9-23(21)27/h6-9,13-14,19-20H,10-12,15-16H2,1-5H3,(H,28,31)/t19-,20-/m1/s1
InChIKeyPNYBCHZXLYZQGR-WOJBJXKFSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide (CID 11374050) is N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide is Cc1cc(C(=O)NCCN(C)C)cc(C)c1N1C[C@@H](Cc2ccccc2F)C[C@@H](C)C1=O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide?
The InChIKey is PNYBCHZXLYZQGR-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-17-13-22(25(31)28-10-11-29(4)5)14-18(2)24(17)30-16-20(12-19(3)26(30)32)15-21-8-6-7-9-23(21)27/h6-9,13-14,19-20H,10-12,15-16H2,1-5H3,(H,28,31)/t19-,20-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide has a molecular weight of 439.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(3R,5R)-5-[(2-fluorophenyl)methyl]-3-methyl-2-oxopiperidin-1-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 11374050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).