(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one

C18H17BrF2N2O — CID 93321240

IUPAC(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2cccc(Br)c2)CCN1Cc1c(F)cccc1F
InChIInChI=1S/C18H17BrF2N2O/c1-12-18(24)23(14-5-2-4-13(19)10-14)9-8-22(12)11-15-16(20)6-3-7-17(15)21/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyVRBLLUZXHVAMJP-GFCCVEGCSA-N
MW395.25 g/mol
LogP3.96
Rot. Bonds3

About (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one

(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 93321240) has the molecular formula C18H17BrF2N2O and a molecular weight of 395.25 g/mol. Its IUPAC name is (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID93321240
Molecular FormulaC18H17BrF2N2O
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2cccc(Br)c2)CCN1Cc1c(F)cccc1F
InChIInChI=1S/C18H17BrF2N2O/c1-12-18(24)23(14-5-2-4-13(19)10-14)9-8-22(12)11-15-16(20)6-3-7-17(15)21/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
InChIKeyVRBLLUZXHVAMJP-GFCCVEGCSA-N
XLogP3.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one (CID 93321240) is (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one is C[C@@H]1C(=O)N(c2cccc(Br)c2)CCN1Cc1c(F)cccc1F.
What is the InChIKey of (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is VRBLLUZXHVAMJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrF2N2O/c1-12-18(24)23(14-5-2-4-13(19)10-14)9-8-22(12)11-15-16(20)6-3-7-17(15)21/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one?
(3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 395.25 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-bromophenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 93321240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).