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

C23H25F5N4O4 — CID 45487057

IUPACN-[(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
SMILESO=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIInChI=1S/C23H25F5N4O4/c24-15-3-1-2-14(18(15)25)13-4-5-16(19(34)32(11-13)12-23(26,27)28)29-21(36)31-8-6-22(7-9-31)10-17(33)30-20(22)35/h1-3,13,16H,4-12H2,(H,29,36)(H,30,33,35)/t13-,16-/m1/s1
InChIKeyUQVRWPYEWCIZTB-CZUORRHYSA-N
MW516.47 g/mol
LogP2.44
Rot. Bonds3

About 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

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 (PubChem CID 45487057) has the molecular formula C23H25F5N4O4 and a molecular weight of 516.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID45487057
Molecular FormulaC23H25F5N4O4
Molecular Weight516.47 g/mol
Exact Mass516.18
IUPAC NameN-[(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
SMILESO=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIInChI=1S/C23H25F5N4O4/c24-15-3-1-2-14(18(15)25)13-4-5-16(19(34)32(11-13)12-23(26,27)28)29-21(36)31-8-6-22(7-9-31)10-17(33)30-20(22)35/h1-3,13,16H,4-12H2,(H,29,36)(H,30,33,35)/t13-,16-/m1/s1
InChIKeyUQVRWPYEWCIZTB-CZUORRHYSA-N
XLogP2.44
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-((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
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-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
5-Cyclopropyl-5-(3-(4-(3-fluorophenyl) piperidin-1-yl)-3-oxopropyl) imidazolidine-2,4-dione
CID 132211332
(S)-5-cyclopropyl-5-(3-((3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl)-3-oxopropyl) imidazolidine-2,4-dione
CID 132211964
5-cyclopropyl-5-(3-((3R,4R)-4-(3,4-difluorophenyl)-3-methylpiperidin-1-yl)-3-oxopropyl) imidazolidine-2,4-dione
CID 132220241
(5R)-5-[3-[(3R,4R)-4-(3,4-difluorophenyl)-3-methyl-1-piperidyl]-3-oxo-propyl]-5-methyl-imidazolidine-2,4-dione
CID 132221164
N-[(R)-2-oxo-2-(3-pentyl-3-phenylazetidin-1-yl)-1-(3-trifluoromethylbenzyl)ethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403863

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]-1,3-dioxo-2,8-diazaspiro[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]-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 45487057) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is UQVRWPYEWCIZTB-CZUORRHYSA-N. The full InChI is InChI=1S/C23H25F5N4O4/c24-15-3-1-2-14(18(15)25)13-4-5-16(19(34)32(11-13)12-23(26,27)28)29-21(36)31-8-6-22(7-9-31)10-17(33)30-20(22)35/h1-3,13,16H,4-12H2,(H,29,36)(H,30,33,35)/t13-,16-/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]-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide?
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 has a molecular weight of 516.47 g/mol, XLogP of 2.44, 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]-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 45487057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).