N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C25H27FN2O4 — CID 42962369

IUPACN-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NC(c3ccc(F)cc3)C3CCCC3)cc2C1=O
InChIInChI=1S/C25H27FN2O4/c1-32-14-4-13-28-24(30)20-12-9-18(15-21(20)25(28)31)23(29)27-22(16-5-2-3-6-16)17-7-10-19(26)11-8-17/h7-12,15-16,22H,2-6,13-14H2,1H3,(H,27,29)
InChIKeyVBWRGVYILRDQSO-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.12
Rot. Bonds8

About N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 42962369) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID42962369
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC NameN-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NC(c3ccc(F)cc3)C3CCCC3)cc2C1=O
InChIInChI=1S/C25H27FN2O4/c1-32-14-4-13-28-24(30)20-12-9-18(15-21(20)25(28)31)23(29)27-22(16-5-2-3-6-16)17-7-10-19(26)11-8-17/h7-12,15-16,22H,2-6,13-14H2,1H3,(H,27,29)
InChIKeyVBWRGVYILRDQSO-UHFFFAOYSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 42962369) is N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)NC(c3ccc(F)cc3)C3CCCC3)cc2C1=O.
What is the InChIKey of N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VBWRGVYILRDQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-32-14-4-13-28-24(30)20-12-9-18(15-21(20)25(28)31)23(29)27-22(16-5-2-3-6-16)17-7-10-19(26)11-8-17/h7-12,15-16,22H,2-6,13-14H2,1H3,(H,27,29).
What are the key properties of N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 42962369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).