[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone

C30H33F2N3O — CID 10278043

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone
SMILESCCN1[C@@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC[C@H]1c1ccccc1
InChIInChI=1S/C30H33F2N3O/c1-2-35-27(22-6-4-3-5-7-22)16-17-28(35)30(36)34-20-18-33(19-21-34)29(23-8-12-25(31)13-9-23)24-10-14-26(32)15-11-24/h3-15,27-29H,2,16-21H2,1H3/t27-,28+/m0/s1
InChIKeyGESZSFHHSLVJAU-WUFINQPMSA-N
MW489.61 g/mol
LogP5.42
Rot. Bonds6

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone (PubChem CID 10278043) has the molecular formula C30H33F2N3O and a molecular weight of 489.61 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone
PubChem CID10278043
Molecular FormulaC30H33F2N3O
Molecular Weight489.61 g/mol
Exact Mass489.26
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone
SMILESCCN1[C@@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC[C@H]1c1ccccc1
InChIInChI=1S/C30H33F2N3O/c1-2-35-27(22-6-4-3-5-7-22)16-17-28(35)30(36)34-20-18-33(19-21-34)29(23-8-12-25(31)13-9-23)24-10-14-26(32)15-11-24/h3-15,27-29H,2,16-21H2,1H3/t27-,28+/m0/s1
InChIKeyGESZSFHHSLVJAU-WUFINQPMSA-N
XLogP5.42
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone (CID 10278043) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone is CCN1[C@@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC[C@H]1c1ccccc1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone?
The InChIKey is GESZSFHHSLVJAU-WUFINQPMSA-N. The full InChI is InChI=1S/C30H33F2N3O/c1-2-35-27(22-6-4-3-5-7-22)16-17-28(35)30(36)34-20-18-33(19-21-34)29(23-8-12-25(31)13-9-23)24-10-14-26(32)15-11-24/h3-15,27-29H,2,16-21H2,1H3/t27-,28+/m0/s1.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 10278043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).