(2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C22H26FN5O3 — CID 46916343

IUPAC(2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIInChI=1S/C22H26FN5O3/c23-16-3-5-17(6-4-16)26-8-10-27(11-9-26)20(29)13-15-12-19(25-21(15)30)22(31)28-7-1-2-18(28)14-24/h3-6,15,18-19H,1-2,7-13H2,(H,25,30)/t15-,18-,19-/m0/s1
InChIKeyHAUFVTOXNBPOCA-SNRMKQJTSA-N
MW427.48 g/mol
LogP0.88
Rot. Bonds4

About (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46916343) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46916343
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name(2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIInChI=1S/C22H26FN5O3/c23-16-3-5-17(6-4-16)26-8-10-27(11-9-26)20(29)13-15-12-19(25-21(15)30)22(31)28-7-1-2-18(28)14-24/h3-6,15,18-19H,1-2,7-13H2,(H,25,30)/t15-,18-,19-/m0/s1
InChIKeyHAUFVTOXNBPOCA-SNRMKQJTSA-N
XLogP0.88
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46916343) is (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is HAUFVTOXNBPOCA-SNRMKQJTSA-N. The full InChI is InChI=1S/C22H26FN5O3/c23-16-3-5-17(6-4-16)26-8-10-27(11-9-26)20(29)13-15-12-19(25-21(15)30)22(31)28-7-1-2-18(28)14-24/h3-6,15,18-19H,1-2,7-13H2,(H,25,30)/t15-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 427.48 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46916343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).