4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione

C29H32F3N3O5 — CID 98161585

IUPAC4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione
SMILESCOCCN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)C3)c2C1=O
InChIInChI=1S/C29H32F3N3O5/c1-40-16-15-35-26(37)22-8-3-9-23(24(22)27(35)38)34-12-4-5-19(18-34)25(36)33-13-10-28(39,11-14-33)20-6-2-7-21(17-20)29(30,31)32/h2-3,6-9,17,19,39H,4-5,10-16,18H2,1H3/t19-/m0/s1
InChIKeyGZIWTXCEKJNXAS-IBGZPJMESA-N
MW559.59 g/mol
LogP3.67
Rot. Bonds6

About 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione

4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione (PubChem CID 98161585) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione
PubChem CID98161585
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Name4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione
SMILESCOCCN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)C3)c2C1=O
InChIInChI=1S/C29H32F3N3O5/c1-40-16-15-35-26(37)22-8-3-9-23(24(22)27(35)38)34-12-4-5-19(18-34)25(36)33-13-10-28(39,11-14-33)20-6-2-7-21(17-20)29(30,31)32/h2-3,6-9,17,19,39H,4-5,10-16,18H2,1H3/t19-/m0/s1
InChIKeyGZIWTXCEKJNXAS-IBGZPJMESA-N
XLogP3.67
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.67
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

2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45241900
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
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
4-[3-[(4R,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
CID 133111057
(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
(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
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
CID 45186874

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione?
The IUPAC name of 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione (CID 98161585) is 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione is COCCN1C(=O)c2cccc(N3CCC[C@H](C(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)C3)c2C1=O.
What is the InChIKey of 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione?
The InChIKey is GZIWTXCEKJNXAS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-40-16-15-35-26(37)22-8-3-9-23(24(22)27(35)38)34-12-4-5-19(18-34)25(36)33-13-10-28(39,11-14-33)20-6-2-7-21(17-20)29(30,31)32/h2-3,6-9,17,19,39H,4-5,10-16,18H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione?
4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione has a molecular weight of 559.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 98161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).