N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide

C31H40FN3O4 — CID 11387104

IUPACN-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1OCCCC(=O)N1CCCC1
InChIInChI=1S/C31H40FN3O4/c1-20-25(16-22(17-26(20)32)30(38)34-23-10-11-23)24-12-9-21(29(37)33-19-31(2,3)4)18-27(24)39-15-7-8-28(36)35-13-5-6-14-35/h9,12,16-18,23H,5-8,10-11,13-15,19H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyLBQVXYODLKXEOE-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.25
Rot. Bonds10

About N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide (PubChem CID 11387104) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide
PubChem CID11387104
Molecular FormulaC31H40FN3O4
Molecular Weight537.68 g/mol
Exact Mass537.30
IUPAC NameN-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1OCCCC(=O)N1CCCC1
InChIInChI=1S/C31H40FN3O4/c1-20-25(16-22(17-26(20)32)30(38)34-23-10-11-23)24-12-9-21(29(37)33-19-31(2,3)4)18-27(24)39-15-7-8-28(36)35-13-5-6-14-35/h9,12,16-18,23H,5-8,10-11,13-15,19H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyLBQVXYODLKXEOE-UHFFFAOYSA-N
XLogP5.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide (CID 11387104) is N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1OCCCC(=O)N1CCCC1.
What is the InChIKey of N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide?
The InChIKey is LBQVXYODLKXEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O4/c1-20-25(16-22(17-26(20)32)30(38)34-23-10-11-23)24-12-9-21(29(37)33-19-31(2,3)4)18-27(24)39-15-7-8-28(36)35-13-5-6-14-35/h9,12,16-18,23H,5-8,10-11,13-15,19H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide has a molecular weight of 537.68 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 11387104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).