N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide

C28H31F5N6O3 — CID 143845925

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide
SMILESC#Cc1c(/N=C\C)n(C)c(=O)n1C1CCN(C(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C28H31F5N6O3/c1-4-22-24(34-5-2)36(3)27(42)39(22)18-11-13-37(14-12-18)26(41)35-21-10-9-17(19-7-6-8-20(29)23(19)30)15-38(25(21)40)16-28(31,32)33/h1,5-8,17-18,21H,9-16H2,2-3H3,(H,35,41)/b34-5-/t17-,21-/m1/s1
InChIKeyHABRXJAJXIIKGX-KMJTUKHNSA-N
MW594.59 g/mol
LogP3.85
Rot. Bonds5

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide (PubChem CID 143845925) has the molecular formula C28H31F5N6O3 and a molecular weight of 594.59 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide
PubChem CID143845925
Molecular FormulaC28H31F5N6O3
Molecular Weight594.59 g/mol
Exact Mass594.24
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide
SMILESC#Cc1c(/N=C\C)n(C)c(=O)n1C1CCN(C(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C28H31F5N6O3/c1-4-22-24(34-5-2)36(3)27(42)39(22)18-11-13-37(14-12-18)26(41)35-21-10-9-17(19-7-6-8-20(29)23(19)30)15-38(25(21)40)16-28(31,32)33/h1,5-8,17-18,21H,9-16H2,2-3H3,(H,35,41)/b34-5-/t17-,21-/m1/s1
InChIKeyHABRXJAJXIIKGX-KMJTUKHNSA-N
XLogP3.85
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide (CID 143845925) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide is C#Cc1c(/N=C\C)n(C)c(=O)n1C1CCN(C(=O)N[C@@H]2CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide?
The InChIKey is HABRXJAJXIIKGX-KMJTUKHNSA-N. The full InChI is InChI=1S/C28H31F5N6O3/c1-4-22-24(34-5-2)36(3)27(42)39(22)18-11-13-37(14-12-18)26(41)35-21-10-9-17(19-7-6-8-20(29)23(19)30)15-38(25(21)40)16-28(31,32)33/h1,5-8,17-18,21H,9-16H2,2-3H3,(H,35,41)/b34-5-/t17-,21-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-[4-[(Z)-ethylideneamino]-5-ethynyl-3-methyl-2-oxoimidazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 143845925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).