but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine

C19H24F4N2O4 — CID 69064285

IUPACbut-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N(Cc1cc(F)ccc1C(F)(F)F)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H20F4N2.C4H4O4/c1-10(2)21(13-5-6-20-8-13)9-11-7-12(16)3-4-14(11)15(17,18)19;5-3(6)1-2-4(7)8/h3-4,7,10,13,20H,5-6,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t13-;/m0./s1
InChIKeyUIIPUWASPKXMHH-ZOWNYOTGSA-N
MW420.40 g/mol
LogP3.13
Rot. Bonds6

About but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine

but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine (PubChem CID 69064285) has the molecular formula C19H24F4N2O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine
PubChem CID69064285
Molecular FormulaC19H24F4N2O4
Molecular Weight420.40 g/mol
Exact Mass420.17
IUPAC Namebut-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N(Cc1cc(F)ccc1C(F)(F)F)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H20F4N2.C4H4O4/c1-10(2)21(13-5-6-20-8-13)9-11-7-12(16)3-4-14(11)15(17,18)19;5-3(6)1-2-4(7)8/h3-4,7,10,13,20H,5-6,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t13-;/m0./s1
InChIKeyUIIPUWASPKXMHH-ZOWNYOTGSA-N
XLogP3.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.13
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 but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine (CID 69064285) is but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine is CC(C)N(Cc1cc(F)ccc1C(F)(F)F)[C@H]1CCNC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine?
The InChIKey is UIIPUWASPKXMHH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H20F4N2.C4H4O4/c1-10(2)21(13-5-6-20-8-13)9-11-7-12(16)3-4-14(11)15(17,18)19;5-3(6)1-2-4(7)8/h3-4,7,10,13,20H,5-6,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t13-;/m0./s1.
What are the key properties of but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine?
but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine has a molecular weight of 420.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 69064285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).