1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one

C25H21F4N3O2 — CID 137395649

IUPAC1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one
SMILESC#C/C(=N\C=C(/C)N)c1ccc(-c2ccc(C(F)(F)F)cc2C(=O)N2CCC(=O)CC2)cc1F
InChIInChI=1S/C25H21F4N3O2/c1-3-23(31-14-15(2)30)20-6-4-16(12-22(20)26)19-7-5-17(25(27,28)29)13-21(19)24(34)32-10-8-18(33)9-11-32/h1,4-7,12-14H,8-11,30H2,2H3/b15-14+,31-23+
InChIKeyOWUYKLUXAWIINQ-GWVRRVELSA-N
MW471.45 g/mol
LogP4.56
Rot. Bonds4

About 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one

1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one (PubChem CID 137395649) has the molecular formula C25H21F4N3O2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one
PubChem CID137395649
Molecular FormulaC25H21F4N3O2
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one
SMILESC#C/C(=N\C=C(/C)N)c1ccc(-c2ccc(C(F)(F)F)cc2C(=O)N2CCC(=O)CC2)cc1F
InChIInChI=1S/C25H21F4N3O2/c1-3-23(31-14-15(2)30)20-6-4-16(12-22(20)26)19-7-5-17(25(27,28)29)13-21(19)24(34)32-10-8-18(33)9-11-32/h1,4-7,12-14H,8-11,30H2,2H3/b15-14+,31-23+
InChIKeyOWUYKLUXAWIINQ-GWVRRVELSA-N
XLogP4.56
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one?
The IUPAC name of 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one (CID 137395649) is 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one?
The canonical SMILES for 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one is C#C/C(=N\C=C(/C)N)c1ccc(-c2ccc(C(F)(F)F)cc2C(=O)N2CCC(=O)CC2)cc1F.
What is the InChIKey of 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one?
The InChIKey is OWUYKLUXAWIINQ-GWVRRVELSA-N. The full InChI is InChI=1S/C25H21F4N3O2/c1-3-23(31-14-15(2)30)20-6-4-16(12-22(20)26)19-7-5-17(25(27,28)29)13-21(19)24(34)32-10-8-18(33)9-11-32/h1,4-7,12-14H,8-11,30H2,2H3/b15-14+,31-23+.
What are the key properties of 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one?
1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one has a molecular weight of 471.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[N-[(E)-2-aminoprop-1-enyl]-C-ethynylcarbonimidoyl]-3-fluorophenyl]-5-(trifluoromethyl)benzoyl]piperidin-4-one is sourced from PubChem (CID 137395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).