4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

C27H33F3N6O3 — CID 142952702

IUPAC4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
SMILESC=Cc1c(/N=C\C)[nH]c(=O)n1C1CCN(C(=O)N[C@@H]2CC[C@@H](c3ccccc3)CN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H33F3N6O3/c1-3-22-23(31-4-2)33-26(39)36(22)20-12-14-34(15-13-20)25(38)32-21-11-10-19(18-8-6-5-7-9-18)16-35(24(21)37)17-27(28,29)30/h3-9,19-21H,1,10-17H2,2H3,(H,32,38)(H,33,39)/b31-4-/t19-,21-/m1/s1
InChIKeyJXAQBJDWEDEPHC-BQAGHGCNSA-N
MW546.59 g/mol
LogP4.23
Rot. Bonds6

About 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (PubChem CID 142952702) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
PubChem CID142952702
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC Name4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
SMILESC=Cc1c(/N=C\C)[nH]c(=O)n1C1CCN(C(=O)N[C@@H]2CC[C@@H](c3ccccc3)CN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H33F3N6O3/c1-3-22-23(31-4-2)33-26(39)36(22)20-12-14-34(15-13-20)25(38)32-21-11-10-19(18-8-6-5-7-9-18)16-35(24(21)37)17-27(28,29)30/h3-9,19-21H,1,10-17H2,2H3,(H,32,38)(H,33,39)/b31-4-/t19-,21-/m1/s1
InChIKeyJXAQBJDWEDEPHC-BQAGHGCNSA-N
XLogP4.23
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.23
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-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (CID 142952702) is 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is C=Cc1c(/N=C\C)[nH]c(=O)n1C1CCN(C(=O)N[C@@H]2CC[C@@H](c3ccccc3)CN(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The InChIKey is JXAQBJDWEDEPHC-BQAGHGCNSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-3-22-23(31-4-2)33-26(39)36(22)20-12-14-34(15-13-20)25(38)32-21-11-10-19(18-8-6-5-7-9-18)16-35(24(21)37)17-27(28,29)30/h3-9,19-21H,1,10-17H2,2H3,(H,32,38)(H,33,39)/b31-4-/t19-,21-/m1/s1.
What are the key properties of 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethenyl-5-[(Z)-ethylideneamino]-2-oxo-1H-imidazol-3-yl]-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 142952702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).