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

C28H29F3N4O4 — CID 45186874

IUPAC1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C28H29F3N4O4/c29-28(30,31)19-8-3-6-17(14-19)15-35-26(38)20-9-4-11-22(23(20)27(35)39)34-13-5-7-18(16-34)24(36)33-21-10-1-2-12-32-25(21)37/h3-4,6,8-9,11,14,18,21H,1-2,5,7,10,12-13,15-16H2,(H,32,37)(H,33,36)/t18?,21-/m0/s1
InChIKeyYHSOQOUYNWDKKB-ZYZRXSCRSA-N
MW542.56 g/mol
LogP3.50
Rot. Bonds5

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

1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide (PubChem CID 45186874) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
PubChem CID45186874
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1
InChIInChI=1S/C28H29F3N4O4/c29-28(30,31)19-8-3-6-17(14-19)15-35-26(38)20-9-4-11-22(23(20)27(35)39)34-13-5-7-18(16-34)24(36)33-21-10-1-2-12-32-25(21)37/h3-4,6,8-9,11,14,18,21H,1-2,5,7,10,12-13,15-16H2,(H,32,37)(H,33,36)/t18?,21-/m0/s1
InChIKeyYHSOQOUYNWDKKB-ZYZRXSCRSA-N
XLogP3.50
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 97311916
(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 125161822
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 45189494
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

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide (CID 45186874) is 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide is O=C(N[C@H]1CCCCNC1=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1.
What is the InChIKey of 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
The InChIKey is YHSOQOUYNWDKKB-ZYZRXSCRSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c29-28(30,31)19-8-3-6-17(14-19)15-35-26(38)20-9-4-11-22(23(20)27(35)39)34-13-5-7-18(16-34)24(36)33-21-10-1-2-12-32-25(21)37/h3-4,6,8-9,11,14,18,21H,1-2,5,7,10,12-13,15-16H2,(H,32,37)(H,33,36)/t18?,21-/m0/s1.
What are the key properties of 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45186874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).