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

C26H26F3N3O5S — CID 98348005

IUPAC(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C26H26F3N3O5S/c27-26(28,29)18-6-1-4-16(12-18)13-32-24(34)20-7-2-8-21(22(20)25(32)35)31-10-3-5-17(14-31)23(33)30-19-9-11-38(36,37)15-19/h1-2,4,6-8,12,17,19H,3,5,9-11,13-15H2,(H,30,33)/t17-,19+/m0/s1
InChIKeyDLIZNSNORJVSTA-PKOBYXMFSA-N
MW549.57 g/mol
LogP3.02
Rot. Bonds5

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

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide (PubChem CID 98348005) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
PubChem CID98348005
Molecular FormulaC26H26F3N3O5S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C26H26F3N3O5S/c27-26(28,29)18-6-1-4-16(12-18)13-32-24(34)20-7-2-8-21(22(20)25(32)35)31-10-3-5-17(14-31)23(33)30-19-9-11-38(36,37)15-19/h1-2,4,6-8,12,17,19H,3,5,9-11,13-15H2,(H,30,33)/t17-,19+/m0/s1
InChIKeyDLIZNSNORJVSTA-PKOBYXMFSA-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'}

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Related Compounds

(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
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
CID 45186874
(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 125160748
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 45169839
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125176357
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 45200225
4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione
CID 98161585
(3R)-N-(1-methylpiperidin-4-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 97150024

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1.
What is the InChIKey of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is DLIZNSNORJVSTA-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c27-26(28,29)18-6-1-4-16(12-18)13-32-24(34)20-7-2-8-21(22(20)25(32)35)31-10-3-5-17(14-31)23(33)30-19-9-11-38(36,37)15-19/h1-2,4,6-8,12,17,19H,3,5,9-11,13-15H2,(H,30,33)/t17-,19+/m0/s1.
What are the key properties of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide?
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]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 (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 98348005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).