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

C32H37F3N4O4 — CID 98222807

IUPAC(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)C1
InChIInChI=1S/C32H37F3N4O4/c1-3-36(4-2)29(41)23-9-7-15-38(20-23)28(40)22-13-16-37(17-14-22)26-12-6-11-25-27(26)31(43)39(30(25)42)19-21-8-5-10-24(18-21)32(33,34)35/h5-6,8,10-12,18,22-23H,3-4,7,9,13-17,19-20H2,1-2H3/t23-/m0/s1
InChIKeyZJYSVCUGMBCALM-QHCPKHFHSA-N
MW598.67 g/mol
LogP4.82
Rot. Bonds7

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

(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 98222807) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID98222807
Molecular FormulaC32H37F3N4O4
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC Name(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)C1
InChIInChI=1S/C32H37F3N4O4/c1-3-36(4-2)29(41)23-9-7-15-38(20-23)28(40)22-13-16-37(17-14-22)26-12-6-11-25-27(26)31(43)39(30(25)42)19-21-8-5-10-24(18-21)32(33,34)35/h5-6,8,10-12,18,22-23H,3-4,7,9,13-17,19-20H2,1-2H3/t23-/m0/s1
InChIKeyZJYSVCUGMBCALM-QHCPKHFHSA-N
XLogP4.82
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
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
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
(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-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
CID 45186874
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
CID 118754313

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide (CID 98222807) is (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)C1.
What is the InChIKey of (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is ZJYSVCUGMBCALM-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-3-36(4-2)29(41)23-9-7-15-38(20-23)28(40)22-13-16-37(17-14-22)26-12-6-11-25-27(26)31(43)39(30(25)42)19-21-8-5-10-24(18-21)32(33,34)35/h5-6,8,10-12,18,22-23H,3-4,7,9,13-17,19-20H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 98222807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).