(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C26H26F3N3O5S — CID 125176357

IUPAC(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@H]2CCS(=O)(=O)C2)C3=O)C1
InChIInChI=1S/C26H26F3N3O5S/c27-26(28,29)20-8-2-1-5-16(20)13-30-23(33)17-6-4-11-31(14-17)21-9-3-7-19-22(21)25(35)32(24(19)34)18-10-12-38(36,37)15-18/h1-3,5,7-9,17-18H,4,6,10-15H2,(H,30,33)/t17-,18+/m1/s1
InChIKeyNMNPZGOOTWHYEE-MSOLQXFVSA-N
MW549.57 g/mol
LogP3.02
Rot. Bonds5

About (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 125176357) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID125176357
Molecular FormulaC26H26F3N3O5S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC Name(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@H]2CCS(=O)(=O)C2)C3=O)C1
InChIInChI=1S/C26H26F3N3O5S/c27-26(28,29)20-8-2-1-5-16(20)13-30-23(33)17-6-4-11-31(14-17)21-9-3-7-19-22(21)25(35)32(24(19)34)18-10-12-38(36,37)15-18/h1-3,5,7-9,17-18H,4,6,10-15H2,(H,30,33)/t17-,18+/m1/s1
InChIKeyNMNPZGOOTWHYEE-MSOLQXFVSA-N
XLogP3.02
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42424487
1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 118756495
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
CID 98348005
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
CID 98348006
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CID 95115555
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CID 24816652
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CID 53165945
(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42484936
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CID 139204663
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51949055
(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 125160748

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 125176357) is (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@H]2CCS(=O)(=O)C2)C3=O)C1.
What is the InChIKey of (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is NMNPZGOOTWHYEE-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c27-26(28,29)20-8-2-1-5-16(20)13-30-23(33)17-6-4-11-31(14-17)21-9-3-7-19-22(21)25(35)32(24(19)34)18-10-12-38(36,37)15-18/h1-3,5,7-9,17-18H,4,6,10-15H2,(H,30,33)/t17-,18+/m1/s1.
What are the key properties of (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 549.57 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125176357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).