4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide

C19H23F4N3O2 — CID 146733262

IUPAC4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCC1CCOCC1)Cc1ccccc1F
InChIInChI=1S/C19H23F4N3O2/c20-15-4-2-1-3-14(15)12-26(8-5-13-6-9-28-10-7-13)18(27)16(24)11-17(25)19(21,22)23/h1-4,11,13,24H,5-10,12,25H2/b17-11?,24-16+
InChIKeyAHBQBGXTYFRTLW-BRRLAALNSA-N
MW401.40 g/mol
LogP3.40
Rot. Bonds7

About 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide

4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide (PubChem CID 146733262) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide.

Molecular Properties

Compound Name4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide
PubChem CID146733262
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCC1CCOCC1)Cc1ccccc1F
InChIInChI=1S/C19H23F4N3O2/c20-15-4-2-1-3-14(15)12-26(8-5-13-6-9-28-10-7-13)18(27)16(24)11-17(25)19(21,22)23/h1-4,11,13,24H,5-10,12,25H2/b17-11?,24-16+
InChIKeyAHBQBGXTYFRTLW-BRRLAALNSA-N
XLogP3.40
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxetan-3-ylmethyl)pentanamide
CID 123678866
5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2,4-diimino-N-(oxan-4-yl)pentanamide
CID 123800485
4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide
CID 147001368
N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-(oxan-4-yl)ethyl]-2H-pyrrole-3-carboxamide
CID 147133701
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxan-4-ylmethyl)pent-3-enamide
CID 147191130
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
CID 147707130
4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
CID 147809178
4-amino-N-[(2-chlorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(oxolan-3-yl)ethyl]pent-3-enamide
CID 148145453
4-amino-N-[(2,5-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
CID 148449755
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxolan-3-yl)ethyl]pent-3-enamide
CID 148750970
4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide
CID 152857563
4-amino-N-cyclohexyl-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-iminopent-3-enamide
CID 152916365

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide?
The IUPAC name of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide (CID 146733262) is 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide.
What is the SMILES notation for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide?
The canonical SMILES for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCC1CCOCC1)Cc1ccccc1F.
What is the InChIKey of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide?
The InChIKey is AHBQBGXTYFRTLW-BRRLAALNSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c20-15-4-2-1-3-14(15)12-26(8-5-13-6-9-28-10-7-13)18(27)16(24)11-17(25)19(21,22)23/h1-4,11,13,24H,5-10,12,25H2/b17-11?,24-16+.
What are the key properties of 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide?
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide has a molecular weight of 401.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-[2-(oxan-4-yl)ethyl]pent-3-enamide is sourced from PubChem (CID 146733262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).