(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide

C18H20F5N3O2 — CID 162567104

IUPAC(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide
SMILES[H]/N=C(/C=C(\N)C(=O)N(CCC1CCOC1)Cc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C18H20F5N3O2/c19-13-2-1-3-14(20)12(13)9-26(6-4-11-5-7-28-10-11)17(27)15(24)8-16(25)18(21,22)23/h1-3,8,11,25H,4-7,9-10,24H2/b15-8-,25-16-
InChIKeyOCXZWVYTRFJHRO-XOCQRVPZSA-N
MW405.37 g/mol
LogP3.14
Rot. Bonds7

About (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide

(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide (PubChem CID 162567104) has the molecular formula C18H20F5N3O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide
PubChem CID162567104
Molecular FormulaC18H20F5N3O2
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide
SMILES[H]/N=C(/C=C(\N)C(=O)N(CCC1CCOC1)Cc1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C18H20F5N3O2/c19-13-2-1-3-14(20)12(13)9-26(6-4-11-5-7-28-10-11)17(27)15(24)8-16(25)18(21,22)23/h1-3,8,11,25H,4-7,9-10,24H2/b15-8-,25-16-
InChIKeyOCXZWVYTRFJHRO-XOCQRVPZSA-N
XLogP3.14
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide?
The IUPAC name of (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide (CID 162567104) is (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide.
What is the SMILES notation for (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide?
The canonical SMILES for (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide is [H]/N=C(/C=C(\N)C(=O)N(CCC1CCOC1)Cc1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide?
The InChIKey is OCXZWVYTRFJHRO-XOCQRVPZSA-N. The full InChI is InChI=1S/C18H20F5N3O2/c19-13-2-1-3-14(20)12(13)9-26(6-4-11-5-7-28-10-11)17(27)15(24)8-16(25)18(21,22)23/h1-3,8,11,25H,4-7,9-10,24H2/b15-8-,25-16-.
What are the key properties of (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide?
(Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide has a molecular weight of 405.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-4-imino-N-[2-(oxolan-3-yl)ethyl]pent-2-enamide is sourced from PubChem (CID 162567104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).