N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide

C24H27F5N4O4 — CID 45487042

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESO=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)CC(=O)N1
InChIInChI=1S/C24H27F5N4O4/c25-16-3-1-2-15(20(16)26)14-4-5-17(21(36)33(12-14)13-24(27,28)29)30-22(37)32-8-6-23(7-9-32)10-18(34)31-19(35)11-23/h1-3,14,17H,4-13H2,(H,30,37)(H,31,34,35)/t14-,17-/m1/s1
InChIKeyUESAQJRRXPGUFR-RHSMWYFYSA-N
MW530.49 g/mol
LogP2.83
Rot. Bonds3

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 45487042) has the molecular formula C24H27F5N4O4 and a molecular weight of 530.49 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide
PubChem CID45487042
Molecular FormulaC24H27F5N4O4
Molecular Weight530.49 g/mol
Exact Mass530.20
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESO=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)CC(=O)N1
InChIInChI=1S/C24H27F5N4O4/c25-16-3-1-2-15(20(16)26)14-4-5-17(21(36)33(12-14)13-24(27,28)29)30-22(37)32-8-6-23(7-9-32)10-18(34)31-19(35)11-23/h1-3,14,17H,4-13H2,(H,30,37)(H,31,34,35)/t14-,17-/m1/s1
InChIKeyUESAQJRRXPGUFR-RHSMWYFYSA-N
XLogP2.83
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide (CID 45487042) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide is O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)CC(=O)N1.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is UESAQJRRXPGUFR-RHSMWYFYSA-N. The full InChI is InChI=1S/C24H27F5N4O4/c25-16-3-1-2-15(20(16)26)14-4-5-17(21(36)33(12-14)13-24(27,28)29)30-22(37)32-8-6-23(7-9-32)10-18(34)31-19(35)11-23/h1-3,14,17H,4-13H2,(H,30,37)(H,31,34,35)/t14-,17-/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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2,4-dioxo-3,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 45487042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).