N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide

C22H26FN3O4 — CID 92852778

IUPACN-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide
SMILESO=C(NC1CCN(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O4/c23-15-7-5-14(6-8-15)20(28)24-16-9-11-25(12-10-16)19(27)13-26-21(29)17-3-1-2-4-18(17)22(26)30/h5-8,16-18H,1-4,9-13H2,(H,24,28)/t17-,18-/m0/s1
InChIKeyFMEMWVVYTCBRGW-ROUUACIJSA-N
MW415.47 g/mol
LogP1.72
Rot. Bonds4

About N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 92852778) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID92852778
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC NameN-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide
SMILESO=C(NC1CCN(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O4/c23-15-7-5-14(6-8-15)20(28)24-16-9-11-25(12-10-16)19(27)13-26-21(29)17-3-1-2-4-18(17)22(26)30/h5-8,16-18H,1-4,9-13H2,(H,24,28)/t17-,18-/m0/s1
InChIKeyFMEMWVVYTCBRGW-ROUUACIJSA-N
XLogP1.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide with MolForge

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Related Compounds

N-(1-chloropiperidin-4-yl)-4-fluorobenzamide
CID 89224691
N-[1-(3-aminobutanoyl)piperidin-4-yl]-4-fluorobenzamide;hydrochloride
CID 119709967
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]benzamide
CID 33308755
4-[(4-fluorobenzoyl)amino]-N-methylpiperidine-1-carboxamide
CID 47162435
4-fluoro-N-[1-(2-methylbutanoyl)piperidin-4-yl]benzamide
CID 46592883
4-fluoro-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 33009719
2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513680
N-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-4-fluorobenzamide
CID 46592898
N-(1-acetylpyrrolidin-3-yl)-4-fluorobenzamide
CID 110871339
N-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]benzamide
CID 24645620
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108558137
2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 119417879

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide (CID 92852778) is N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide is O=C(NC1CCN(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is FMEMWVVYTCBRGW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-15-7-5-14(6-8-15)20(28)24-16-9-11-25(12-10-16)19(27)13-26-21(29)17-3-1-2-4-18(17)22(26)30/h5-8,16-18H,1-4,9-13H2,(H,24,28)/t17-,18-/m0/s1.
What are the key properties of N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 415.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 92852778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).