2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C25H33FN4O3 — CID 30638694

IUPAC2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C25H33FN4O3/c1-18-14-23(19(2)30(18)15-22-4-3-13-33-22)24(31)16-28-9-11-29(12-10-28)17-25(32)27-21-7-5-20(26)6-8-21/h5-8,14,22H,3-4,9-13,15-17H2,1-2H3,(H,27,32)/t22-/m1/s1
InChIKeyDCXAPPSLPFNEFL-JOCHJYFZSA-N
MW456.56 g/mol
LogP2.86
Rot. Bonds8

About 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 30638694) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID30638694
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Name2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C25H33FN4O3/c1-18-14-23(19(2)30(18)15-22-4-3-13-33-22)24(31)16-28-9-11-29(12-10-28)17-25(32)27-21-7-5-20(26)6-8-21/h5-8,14,22H,3-4,9-13,15-17H2,1-2H3,(H,27,32)/t22-/m1/s1
InChIKeyDCXAPPSLPFNEFL-JOCHJYFZSA-N
XLogP2.86
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30956026
N-(4-fluorophenyl)-2-[4-[[(2S)-oxan-2-yl]methyl]piperazin-1-yl]acetamide
CID 8719224
2-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8804813
2-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 33214933
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767149
2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 34650775
3-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181967
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912767
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626415

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 30638694) is 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is DCXAPPSLPFNEFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-18-14-23(19(2)30(18)15-22-4-3-13-33-22)24(31)16-28-9-11-29(12-10-28)17-25(32)27-21-7-5-20(26)6-8-21/h5-8,14,22H,3-4,9-13,15-17H2,1-2H3,(H,27,32)/t22-/m1/s1.
What are the key properties of 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 456.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 30638694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).