N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C22H24F5N5O4 — CID 11706251

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)N1
InChIInChI=1S/C22H24F5N5O4/c23-14-3-1-2-13(16(14)24)12-4-5-15(17(33)32(10-12)11-22(25,26)27)28-20(36)31-8-6-21(7-9-31)18(34)29-19(35)30-21/h1-3,12,15H,4-11H2,(H,28,36)(H2,29,30,34,35)/t12-,15-/m1/s1
InChIKeyNKCVPKFVQNFFQV-IUODEOHRSA-N
MW517.46 g/mol
LogP1.99
Rot. Bonds3

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 11706251) has the molecular formula C22H24F5N5O4 and a molecular weight of 517.46 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-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID11706251
Molecular FormulaC22H24F5N5O4
Molecular Weight517.46 g/mol
Exact Mass517.17
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)N1
InChIInChI=1S/C22H24F5N5O4/c23-14-3-1-2-13(16(14)24)12-4-5-15(17(33)32(10-12)11-22(25,26)27)28-20(36)31-8-6-21(7-9-31)18(34)29-19(35)30-21/h1-3,12,15H,4-11H2,(H,28,36)(H2,29,30,34,35)/t12-,15-/m1/s1
InChIKeyNKCVPKFVQNFFQV-IUODEOHRSA-N
XLogP1.99
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1-oxo-3-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 11599531
N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90137145
5-Cyclopropyl-5-(3-oxo-3-(4-phenylpiperidin-1-yl)propyl) imidazolidine-2,4-dione
CID 132211404
(2R)-N-[(2R)-6-amino-1-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 53379522
US10285989, Example 1
CID 145996093
US10285989, Example 168
CID 145996238
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(cyclohexylcarbamoyl)acetamide
CID 2997886
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1,3-dioxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 45487016
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-1,2-dihydropyridin-3-yl)piperidine-1-carboxamide
CID 45487023
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-8,10-dioxo-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 45487042
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 45487055
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487057

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-1,3,8-triazaspiro[4.5]decane-8-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-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 11706251) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-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-1,3,8-triazaspiro[4.5]decane-8-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-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C1NC(=O)C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)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-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is NKCVPKFVQNFFQV-IUODEOHRSA-N. The full InChI is InChI=1S/C22H24F5N5O4/c23-14-3-1-2-13(16(14)24)12-4-5-15(17(33)32(10-12)11-22(25,26)27)28-20(36)31-8-6-21(7-9-31)18(34)29-19(35)30-21/h1-3,12,15H,4-11H2,(H,28,36)(H2,29,30,34,35)/t12-,15-/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-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 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-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11706251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).