4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid

C29H30F2N2O3 — CID 6735019

IUPAC4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1cccc(CC(CC(=O)O)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H30F2N2O3/c1-20-3-2-4-21(17-20)18-24(19-27(34)35)29(36)33-15-13-32(14-16-33)28(22-5-9-25(30)10-6-22)23-7-11-26(31)12-8-23/h2-12,17,24,28H,13-16,18-19H2,1H3,(H,34,35)
InChIKeyDSEXLCAPZJSDOJ-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.84
Rot. Bonds8

About 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid

4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 6735019) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID6735019
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1cccc(CC(CC(=O)O)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H30F2N2O3/c1-20-3-2-4-21(17-20)18-24(19-27(34)35)29(36)33-15-13-32(14-16-33)28(22-5-9-25(30)10-6-22)23-7-11-26(31)12-8-23/h2-12,17,24,28H,13-16,18-19H2,1H3,(H,34,35)
InChIKeyDSEXLCAPZJSDOJ-UHFFFAOYSA-N
XLogP4.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid (CID 6735019) is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid is Cc1cccc(CC(CC(=O)O)C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is DSEXLCAPZJSDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-20-3-2-4-21(17-20)18-24(19-27(34)35)29(36)33-15-13-32(14-16-33)28(22-5-9-25(30)10-6-22)23-7-11-26(31)12-8-23/h2-12,17,24,28H,13-16,18-19H2,1H3,(H,34,35).
What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid?
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 492.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(3-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 6735019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).