2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide

C29H37F3N4O2 — CID 58870786

IUPAC2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)Cc1ccc(N2CCN(C(C(=O)N3CCC(F)(F)C3)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C29H37F3N4O2/c1-3-23(4-2)33-26(37)19-21-10-11-25(24(30)18-21)34-14-16-35(17-15-34)27(22-8-6-5-7-9-22)28(38)36-13-12-29(31,32)20-36/h5-11,18,23,27H,3-4,12-17,19-20H2,1-2H3,(H,33,37)
InChIKeyAVTSCPOHRJMAGJ-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.40
Rot. Bonds9

About 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide

2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide (PubChem CID 58870786) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide
PubChem CID58870786
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)Cc1ccc(N2CCN(C(C(=O)N3CCC(F)(F)C3)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C29H37F3N4O2/c1-3-23(4-2)33-26(37)19-21-10-11-25(24(30)18-21)34-14-16-35(17-15-34)27(22-8-6-5-7-9-22)28(38)36-13-12-29(31,32)20-36/h5-11,18,23,27H,3-4,12-17,19-20H2,1-2H3,(H,33,37)
InChIKeyAVTSCPOHRJMAGJ-UHFFFAOYSA-N
XLogP4.40
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide (CID 58870786) is 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)Cc1ccc(N2CCN(C(C(=O)N3CCC(F)(F)C3)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide?
The InChIKey is AVTSCPOHRJMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-3-23(4-2)33-26(37)19-21-10-11-25(24(30)18-21)34-14-16-35(17-15-34)27(22-8-6-5-7-9-22)28(38)36-13-12-29(31,32)20-36/h5-11,18,23,27H,3-4,12-17,19-20H2,1-2H3,(H,33,37).
What are the key properties of 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide?
2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide has a molecular weight of 530.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 58870786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).