(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide

C27H29FN4O4 — CID 42211552

IUPAC(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)C1
InChIInChI=1S/C27H29FN4O4/c28-20-6-1-4-17(14-20)15-32-26(35)21-7-2-8-22(23(21)27(32)36)30-12-9-18(10-13-30)25(34)31-11-3-5-19(16-31)24(29)33/h1-2,4,6-8,14,18-19H,3,5,9-13,15-16H2,(H2,29,33)/t19-/m0/s1
InChIKeyIWUMLXFPMWBWAA-IBGZPJMESA-N
MW492.55 g/mol
LogP2.56
Rot. Bonds5

About (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide

(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide (PubChem CID 42211552) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
PubChem CID42211552
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)C1
InChIInChI=1S/C27H29FN4O4/c28-20-6-1-4-17(14-20)15-32-26(35)21-7-2-8-22(23(21)27(32)36)30-12-9-18(10-13-30)25(34)31-11-3-5-19(16-31)24(29)33/h1-2,4,6-8,14,18-19H,3,5,9-13,15-16H2,(H2,29,33)/t19-/m0/s1
InChIKeyIWUMLXFPMWBWAA-IBGZPJMESA-N
XLogP2.56
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.56
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

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-[(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
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
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
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
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 (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide (CID 42211552) is (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)C1.
What is the InChIKey of (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide?
The InChIKey is IWUMLXFPMWBWAA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-20-6-1-4-17(14-20)15-32-26(35)21-7-2-8-22(23(21)27(32)36)30-12-9-18(10-13-30)25(34)31-11-3-5-19(16-31)24(29)33/h1-2,4,6-8,14,18-19H,3,5,9-13,15-16H2,(H2,29,33)/t19-/m0/s1.
What are the key properties of (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide?
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 42211552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).