4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile

C23H23F2N3O2 — CID 134513812

IUPAC4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cc(F)c(C#N)cc3F)C[C@H]2C)cc1CC=O
InChIInChI=1S/C23H23F2N3O2/c1-14-8-15(2)19(9-17(14)4-7-29)23(30)28-6-5-27(13-16(28)3)22-11-20(24)18(12-26)10-21(22)25/h7-11,16H,4-6,13H2,1-3H3/t16-/m1/s1
InChIKeyFRPNERAYADIMNZ-MRXNPFEDSA-N
MW411.45 g/mol
LogP3.55
Rot. Bonds4

About 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile

4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile (PubChem CID 134513812) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile
PubChem CID134513812
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3cc(F)c(C#N)cc3F)C[C@H]2C)cc1CC=O
InChIInChI=1S/C23H23F2N3O2/c1-14-8-15(2)19(9-17(14)4-7-29)23(30)28-6-5-27(13-16(28)3)22-11-20(24)18(12-26)10-21(22)25/h7-11,16H,4-6,13H2,1-3H3/t16-/m1/s1
InChIKeyFRPNERAYADIMNZ-MRXNPFEDSA-N
XLogP3.55
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile (CID 134513812) is 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cc(F)c(C#N)cc3F)C[C@H]2C)cc1CC=O.
What is the InChIKey of 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile?
The InChIKey is FRPNERAYADIMNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-14-8-15(2)19(9-17(14)4-7-29)23(30)28-6-5-27(13-16(28)3)22-11-20(24)18(12-26)10-21(22)25/h7-11,16H,4-6,13H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile?
4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile has a molecular weight of 411.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[2,4-dimethyl-5-(2-oxoethyl)benzoyl]-3-methylpiperazin-1-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 134513812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).