[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone

C29H31F2N3O3S — CID 171683426

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(N2CCCC2)c1
InChIInChI=1S/C29H31F2N3O3S/c1-38(36,37)25-12-13-26(27(20-25)32-14-2-3-15-32)29(35)34-18-16-33(17-19-34)28(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22/h4-13,20,28H,2-3,14-19H2,1H3
InChIKeyGOLNHZWTILTXOM-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.52
Rot. Bonds6

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 171683426) has the molecular formula C29H31F2N3O3S and a molecular weight of 539.65 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID171683426
Molecular FormulaC29H31F2N3O3S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(N2CCCC2)c1
InChIInChI=1S/C29H31F2N3O3S/c1-38(36,37)25-12-13-26(27(20-25)32-14-2-3-15-32)29(35)34-18-16-33(17-19-34)28(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22/h4-13,20,28H,2-3,14-19H2,1H3
InChIKeyGOLNHZWTILTXOM-UHFFFAOYSA-N
XLogP4.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone (CID 171683426) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(N2CCCC2)c1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is GOLNHZWTILTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O3S/c1-38(36,37)25-12-13-26(27(20-25)32-14-2-3-15-32)29(35)34-18-16-33(17-19-34)28(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22/h4-13,20,28H,2-3,14-19H2,1H3.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 539.65 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 171683426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).