(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane

C24H31F3N4O3 — CID 142087147

IUPAC(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane
SMILESCC.NCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O3.C2H6/c23-22(24,25)32-18-10-8-17(9-11-18)27-21(31)29-13-4-7-19(29)20(30)28(14-12-26)15-16-5-2-1-3-6-16;1-2/h1-3,5-6,8-11,19H,4,7,12-15,26H2,(H,27,31);1-2H3/t19-;/m0./s1
InChIKeyHVNLKKCUSJNXJV-FYZYNONXSA-N
MW480.53 g/mol
LogP4.60
Rot. Bonds7

About (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane

(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane (PubChem CID 142087147) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane.

Molecular Properties

Compound Name(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane
PubChem CID142087147
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane
SMILESCC.NCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O3.C2H6/c23-22(24,25)32-18-10-8-17(9-11-18)27-21(31)29-13-4-7-19(29)20(30)28(14-12-26)15-16-5-2-1-3-6-16;1-2/h1-3,5-6,8-11,19H,4,7,12-15,26H2,(H,27,31);1-2H3/t19-;/m0./s1
InChIKeyHVNLKKCUSJNXJV-FYZYNONXSA-N
XLogP4.60
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane?
The IUPAC name of (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane (CID 142087147) is (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane.
What is the SMILES notation for (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane?
The canonical SMILES for (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane is CC.NCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane?
The InChIKey is HVNLKKCUSJNXJV-FYZYNONXSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C2H6/c23-22(24,25)32-18-10-8-17(9-11-18)27-21(31)29-13-4-7-19(29)20(30)28(14-12-26)15-16-5-2-1-3-6-16;1-2/h1-3,5-6,8-11,19H,4,7,12-15,26H2,(H,27,31);1-2H3/t19-;/m0./s1.
What are the key properties of (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane?
(2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane has a molecular weight of 480.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(2-aminoethyl)-2-N-benzyl-1-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide;ethane is sourced from PubChem (CID 142087147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).