4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide

C17H17F3N4O2 — CID 147238211

IUPAC4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1C#N)CC1COC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15(23)5-14(22)16(25)24(7-11-9-26-10-11)8-13-4-2-1-3-12(13)6-21/h1-5,11,22H,7-10,23H2/b15-5?,22-14+
InChIKeyKUVPQSFWWVTCPH-JDPYZZIGSA-N
MW366.34 g/mol
LogP1.96
Rot. Bonds6

About 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide

4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide (PubChem CID 147238211) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide.

Molecular Properties

Compound Name4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
PubChem CID147238211
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1C#N)CC1COC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)15(23)5-14(22)16(25)24(7-11-9-26-10-11)8-13-4-2-1-3-12(13)6-21/h1-5,11,22H,7-10,23H2/b15-5?,22-14+
InChIKeyKUVPQSFWWVTCPH-JDPYZZIGSA-N
XLogP1.96
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The IUPAC name of 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide (CID 147238211) is 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide.
What is the SMILES notation for 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The canonical SMILES for 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccccc1C#N)CC1COC1.
What is the InChIKey of 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The InChIKey is KUVPQSFWWVTCPH-JDPYZZIGSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)15(23)5-14(22)16(25)24(7-11-9-26-10-11)8-13-4-2-1-3-12(13)6-21/h1-5,11,22H,7-10,23H2/b15-5?,22-14+.
What are the key properties of 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide has a molecular weight of 366.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-cyanophenyl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide is sourced from PubChem (CID 147238211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).