2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

C27H30FN3O4 — CID 42166810

IUPAC2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESO=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1)N1CCC[C@@H](CO)C1
InChIInChI=1S/C27H30FN3O4/c28-21-6-1-4-18(14-21)16-31-26(34)22-7-2-8-23(24(22)27(31)35)29-12-9-20(10-13-29)25(33)30-11-3-5-19(15-30)17-32/h1-2,4,6-8,14,19-20,32H,3,5,9-13,15-17H2/t19-/m1/s1
InChIKeyKTVAKTXMXHAZAA-LJQANCHMSA-N
MW479.55 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 42166810) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID42166810
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESO=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1)N1CCC[C@@H](CO)C1
InChIInChI=1S/C27H30FN3O4/c28-21-6-1-4-18(14-21)16-31-26(34)22-7-2-8-23(24(22)27(31)35)29-12-9-20(10-13-29)25(33)30-11-3-5-19(15-30)17-32/h1-2,4,6-8,14,19-20,32H,3,5,9-13,15-17H2/t19-/m1/s1
InChIKeyKTVAKTXMXHAZAA-LJQANCHMSA-N
XLogP3.07
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 42278262
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 45246861

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (CID 42166810) is 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1)N1CCC[C@@H](CO)C1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is KTVAKTXMXHAZAA-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30FN3O4/c28-21-6-1-4-18(14-21)16-31-26(34)22-7-2-8-23(24(22)27(31)35)29-12-9-20(10-13-29)25(33)30-11-3-5-19(15-30)17-32/h1-2,4,6-8,14,19-20,32H,3,5,9-13,15-17H2/t19-/m1/s1.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 479.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42166810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).