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

C19H23F4N3O2 — CID 147809178

IUPAC4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1cccc(F)c1)C1CCC(OC)CC1
InChIInChI=1S/C19H23F4N3O2/c1-28-15-7-5-14(6-8-15)26(11-12-3-2-4-13(20)9-12)18(27)16(24)10-17(25)19(21,22)23/h2-4,9-10,14-15,24H,5-8,11,25H2,1H3/b17-10?,24-16+
InChIKeyYKTPVOFCZSZEIL-HPWPULKXSA-N
MW401.40 g/mol
LogP3.54
Rot. Bonds6

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

4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide (PubChem CID 147809178) 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-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide.

Molecular Properties

Compound Name4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
PubChem CID147809178
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1cccc(F)c1)C1CCC(OC)CC1
InChIInChI=1S/C19H23F4N3O2/c1-28-15-7-5-14(6-8-15)26(11-12-3-2-4-13(20)9-12)18(27)16(24)10-17(25)19(21,22)23/h2-4,9-10,14-15,24H,5-8,11,25H2,1H3/b17-10?,24-16+
InChIKeyYKTPVOFCZSZEIL-HPWPULKXSA-N
XLogP3.54
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide?
The IUPAC name of 4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide (CID 147809178) is 4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide.
What is the SMILES notation for 4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide?
The canonical SMILES for 4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1cccc(F)c1)C1CCC(OC)CC1.
What is the InChIKey of 4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide?
The InChIKey is YKTPVOFCZSZEIL-HPWPULKXSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c1-28-15-7-5-14(6-8-15)26(11-12-3-2-4-13(20)9-12)18(27)16(24)10-17(25)19(21,22)23/h2-4,9-10,14-15,24H,5-8,11,25H2,1H3/b17-10?,24-16+.
What are the key properties of 4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide?
4-amino-5,5,5-trifluoro-N-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide has a molecular weight of 401.40 g/mol, XLogP of 3.54, 6 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-[(3-fluorophenyl)methyl]-2-imino-N-(4-methoxycyclohexyl)pent-3-enamide is sourced from PubChem (CID 147809178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).