(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C21H27F3N2O4 — CID 69061108

IUPAC(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFC(F)(F)c1ccccc1CN(C1CCCC1)[C@H]1CCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23F3N2.C4H4O4/c18-17(19,20)16-8-4-1-5-13(16)12-22(14-6-2-3-7-14)15-9-10-21-11-15;5-3(6)1-2-4(7)8/h1,4-5,8,14-15,21H,2-3,6-7,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyJUNSEMYKAJMUDA-YAKGRJRBSA-N
MW428.45 g/mol
LogP3.52
Rot. Bonds6

About (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 69061108) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID69061108
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESFC(F)(F)c1ccccc1CN(C1CCCC1)[C@H]1CCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H23F3N2.C4H4O4/c18-17(19,20)16-8-4-1-5-13(16)12-22(14-6-2-3-7-14)15-9-10-21-11-15;5-3(6)1-2-4(7)8/h1,4-5,8,14-15,21H,2-3,6-7,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyJUNSEMYKAJMUDA-YAKGRJRBSA-N
XLogP3.52
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 69061108) is (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is FC(F)(F)c1ccccc1CN(C1CCCC1)[C@H]1CCNC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is JUNSEMYKAJMUDA-YAKGRJRBSA-N. The full InChI is InChI=1S/C17H23F3N2.C4H4O4/c18-17(19,20)16-8-4-1-5-13(16)12-22(14-6-2-3-7-14)15-9-10-21-11-15;5-3(6)1-2-4(7)8/h1,4-5,8,14-15,21H,2-3,6-7,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 428.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 69061108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).