2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile

C22H23F2N3O4S — CID 141255629

IUPAC2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C22H23F2N3O4S/c1-14(2)31-21-5-4-16(32(3,29)30)12-17(21)22(28)27-8-6-26(7-9-27)15-10-19(23)18(13-25)20(24)11-15/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyZRTGYMREQBCPQB-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.99
Rot. Bonds5

About 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile

2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 141255629) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
PubChem CID141255629
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C22H23F2N3O4S/c1-14(2)31-21-5-4-16(32(3,29)30)12-17(21)22(28)27-8-6-26(7-9-27)15-10-19(23)18(13-25)20(24)11-15/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyZRTGYMREQBCPQB-UHFFFAOYSA-N
XLogP2.99
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile (CID 141255629) is 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is ZRTGYMREQBCPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-14(2)31-21-5-4-16(32(3,29)30)12-17(21)22(28)27-8-6-26(7-9-27)15-10-19(23)18(13-25)20(24)11-15/h4-5,10-12,14H,6-9H2,1-3H3.
What are the key properties of 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile?
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 463.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 141255629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).