(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione

C26H31ClN2O2 — CID 99752023

IUPAC(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc([C@@H]2C(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)CC(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H31ClN2O2/c1-17-11-13-20(14-12-17)25-26(31)28(23-10-6-7-18(2)19(23)3)16-24(30)29(25)15-21-8-4-5-9-22(21)27/h4-5,8-9,11-14,18-19,23,25H,6-7,10,15-16H2,1-3H3/t18-,19+,23-,25-/m1/s1
InChIKeyKJHNDAVROAMFKO-AAYSFUBESA-N
MW439.00 g/mol
LogP5.39
Rot. Bonds4

About (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione

(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione (PubChem CID 99752023) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione
PubChem CID99752023
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc([C@@H]2C(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)CC(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H31ClN2O2/c1-17-11-13-20(14-12-17)25-26(31)28(23-10-6-7-18(2)19(23)3)16-24(30)29(25)15-21-8-4-5-9-22(21)27/h4-5,8-9,11-14,18-19,23,25H,6-7,10,15-16H2,1-3H3/t18-,19+,23-,25-/m1/s1
InChIKeyKJHNDAVROAMFKO-AAYSFUBESA-N
XLogP5.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione (CID 99752023) is (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione is Cc1ccc([C@@H]2C(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)CC(=O)N2Cc2ccccc2Cl)cc1.
What is the InChIKey of (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione?
The InChIKey is KJHNDAVROAMFKO-AAYSFUBESA-N. The full InChI is InChI=1S/C26H31ClN2O2/c1-17-11-13-20(14-12-17)25-26(31)28(23-10-6-7-18(2)19(23)3)16-24(30)29(25)15-21-8-4-5-9-22(21)27/h4-5,8-9,11-14,18-19,23,25H,6-7,10,15-16H2,1-3H3/t18-,19+,23-,25-/m1/s1.
What are the key properties of (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione?
(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione has a molecular weight of 439.00 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 99752023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).