(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine

C20H33F3N4O2 — CID 170628997

IUPAC(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine
SMILESCC/C=C/C(F)=C(\C=C(/C)CN)C(=O)NCC(=O)N1CC(F)(F)CC1C.CCN
InChIInChI=1S/C18H26F3N3O2.C2H7N/c1-4-5-6-15(19)14(7-12(2)9-22)17(26)23-10-16(25)24-11-18(20,21)8-13(24)3;1-2-3/h5-7,13H,4,8-11,22H2,1-3H3,(H,23,26);2-3H2,1H3/b6-5+,12-7+,15-14-;
InChIKeyZJYLOVCYQLJJKV-GVZQVLTFSA-N
MW418.50 g/mol
LogP2.42
Rot. Bonds7

About (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine

(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine (PubChem CID 170628997) has the molecular formula C20H33F3N4O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine.

Molecular Properties

Compound Name(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine
PubChem CID170628997
Molecular FormulaC20H33F3N4O2
Molecular Weight418.50 g/mol
Exact Mass418.26
IUPAC Name(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine
SMILESCC/C=C/C(F)=C(\C=C(/C)CN)C(=O)NCC(=O)N1CC(F)(F)CC1C.CCN
InChIInChI=1S/C18H26F3N3O2.C2H7N/c1-4-5-6-15(19)14(7-12(2)9-22)17(26)23-10-16(25)24-11-18(20,21)8-13(24)3;1-2-3/h5-7,13H,4,8-11,22H2,1-3H3,(H,23,26);2-3H2,1H3/b6-5+,12-7+,15-14-;
InChIKeyZJYLOVCYQLJJKV-GVZQVLTFSA-N
XLogP2.42
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine?
The IUPAC name of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine (CID 170628997) is (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine.
What is the SMILES notation for (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine?
The canonical SMILES for (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine is CC/C=C/C(F)=C(\C=C(/C)CN)C(=O)NCC(=O)N1CC(F)(F)CC1C.CCN.
What is the InChIKey of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine?
The InChIKey is ZJYLOVCYQLJJKV-GVZQVLTFSA-N. The full InChI is InChI=1S/C18H26F3N3O2.C2H7N/c1-4-5-6-15(19)14(7-12(2)9-22)17(26)23-10-16(25)24-11-18(20,21)8-13(24)3;1-2-3/h5-7,13H,4,8-11,22H2,1-3H3,(H,23,26);2-3H2,1H3/b6-5+,12-7+,15-14-;.
What are the key properties of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine?
(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine has a molecular weight of 418.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine is sourced from PubChem (CID 170628997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).