(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide

C21H31FN4O2 — CID 90654698

IUPAC(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H31FN4O2/c22-17-7-3-4-8-18(17)25-15-13-24(14-16-25)11-5-1-2-10-20(27)26-12-6-9-19(26)21(23)28/h3-4,7-8,19H,1-2,5-6,9-16H2,(H2,23,28)/t19-/m0/s1
InChIKeyUGMCLPIMTNJDBY-IBGZPJMESA-N
MW390.50 g/mol
LogP1.98
Rot. Bonds8

About (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 90654698) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID90654698
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H31FN4O2/c22-17-7-3-4-8-18(17)25-15-13-24(14-16-25)11-5-1-2-10-20(27)26-12-6-9-19(26)21(23)28/h3-4,7-8,19H,1-2,5-6,9-16H2,(H2,23,28)/t19-/m0/s1
InChIKeyUGMCLPIMTNJDBY-IBGZPJMESA-N
XLogP1.98
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide (CID 90654698) is (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UGMCLPIMTNJDBY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31FN4O2/c22-17-7-3-4-8-18(17)25-15-13-24(14-16-25)11-5-1-2-10-20(27)26-12-6-9-19(26)21(23)28/h3-4,7-8,19H,1-2,5-6,9-16H2,(H2,23,28)/t19-/m0/s1.
What are the key properties of (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 390.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90654698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).