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

C23H26F5N5O4 — CID 45487055

IUPACN-[(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
SMILESCN1C(=O)NC(=O)C12CCN(C(=O)N[C@@H]1CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C1=O)CC2
InChIInChI=1S/C23H26F5N5O4/c1-31-20(36)30-19(35)22(31)7-9-32(10-8-22)21(37)29-16-6-5-13(14-3-2-4-15(24)17(14)25)11-33(18(16)34)12-23(26,27)28/h2-4,13,16H,5-12H2,1H3,(H,29,37)(H,30,35,36)/t13-,16-/m1/s1
InChIKeyNOCOFNXJJFFHJU-CZUORRHYSA-N
MW531.48 g/mol
LogP2.33
Rot. Bonds3

About 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

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 (PubChem CID 45487055) has the molecular formula C23H26F5N5O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID45487055
Molecular FormulaC23H26F5N5O4
Molecular Weight531.48 g/mol
Exact Mass531.19
IUPAC NameN-[(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
SMILESCN1C(=O)NC(=O)C12CCN(C(=O)N[C@@H]1CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C1=O)CC2
InChIInChI=1S/C23H26F5N5O4/c1-31-20(36)30-19(35)22(31)7-9-32(10-8-22)21(37)29-16-6-5-13(14-3-2-4-15(24)17(14)25)11-33(18(16)34)12-23(26,27)28/h2-4,13,16H,5-12H2,1H3,(H,29,37)(H,30,35,36)/t13-,16-/m1/s1
InChIKeyNOCOFNXJJFFHJU-CZUORRHYSA-N
XLogP2.33
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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]-1-methyl-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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 45487055) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)NC(=O)C12CCN(C(=O)N[C@@H]1CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C1=O)CC2.
What is the InChIKey of 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?
The InChIKey is NOCOFNXJJFFHJU-CZUORRHYSA-N. The full InChI is InChI=1S/C23H26F5N5O4/c1-31-20(36)30-19(35)22(31)7-9-32(10-8-22)21(37)29-16-6-5-13(14-3-2-4-15(24)17(14)25)11-33(18(16)34)12-23(26,27)28/h2-4,13,16H,5-12H2,1H3,(H,29,37)(H,30,35,36)/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-methyl-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]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 2.33, 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-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 45487055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).