(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one

C26H31N5O2 — CID 125011408

IUPAC(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccccc2-c2cccc(C)c2)C1=O
InChIInChI=1S/C26H31N5O2/c1-5-29-13-14-30(25(32)17-31-20(4)27-19(3)28-31)24(26(29)33)16-22-10-6-7-12-23(22)21-11-8-9-18(2)15-21/h6-12,15,24H,5,13-14,16-17H2,1-4H3/t24-/m1/s1
InChIKeyVPXOCSRZZINSAE-XMMPIXPASA-N
MW445.57 g/mol
LogP3.17
Rot. Bonds6

About (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one

(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one (PubChem CID 125011408) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one
PubChem CID125011408
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccccc2-c2cccc(C)c2)C1=O
InChIInChI=1S/C26H31N5O2/c1-5-29-13-14-30(25(32)17-31-20(4)27-19(3)28-31)24(26(29)33)16-22-10-6-7-12-23(22)21-11-8-9-18(2)15-21/h6-12,15,24H,5,13-14,16-17H2,1-4H3/t24-/m1/s1
InChIKeyVPXOCSRZZINSAE-XMMPIXPASA-N
XLogP3.17
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one (CID 125011408) is (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one is CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccccc2-c2cccc(C)c2)C1=O.
What is the InChIKey of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one?
The InChIKey is VPXOCSRZZINSAE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N5O2/c1-5-29-13-14-30(25(32)17-31-20(4)27-19(3)28-31)24(26(29)33)16-22-10-6-7-12-23(22)21-11-8-9-18(2)15-21/h6-12,15,24H,5,13-14,16-17H2,1-4H3/t24-/m1/s1.
What are the key properties of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one?
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 125011408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).