7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide

C36H37FN2O3 — CID 144747541

IUPAC7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide
SMILESC=c1cc2ccc(C(=O)NCCOC)c(C)c2cc1=CCC1(C)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C36H37FN2O3/c1-24-21-30-11-14-32(34(40)38-18-20-42-4)25(2)33(30)22-29(24)15-16-36(3)17-19-39(23-36)35(41)28-7-5-26(6-8-28)27-9-12-31(37)13-10-27/h5-15,21-22H,1,16-20,23H2,2-4H3,(H,38,40)
InChIKeyAUXQDWMTDNFGKW-UHFFFAOYSA-N
MW564.70 g/mol
LogP5.46
Rot. Bonds8

About 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide

7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide (PubChem CID 144747541) has the molecular formula C36H37FN2O3 and a molecular weight of 564.70 g/mol. Its IUPAC name is 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide
PubChem CID144747541
Molecular FormulaC36H37FN2O3
Molecular Weight564.70 g/mol
Exact Mass564.28
IUPAC Name7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide
SMILESC=c1cc2ccc(C(=O)NCCOC)c(C)c2cc1=CCC1(C)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C36H37FN2O3/c1-24-21-30-11-14-32(34(40)38-18-20-42-4)25(2)33(30)22-29(24)15-16-36(3)17-19-39(23-36)35(41)28-7-5-26(6-8-28)27-9-12-31(37)13-10-27/h5-15,21-22H,1,16-20,23H2,2-4H3,(H,38,40)
InChIKeyAUXQDWMTDNFGKW-UHFFFAOYSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide?
The IUPAC name of 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide (CID 144747541) is 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide.
What is the SMILES notation for 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide?
The canonical SMILES for 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide is C=c1cc2ccc(C(=O)NCCOC)c(C)c2cc1=CCC1(C)CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C1.
What is the InChIKey of 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide?
The InChIKey is AUXQDWMTDNFGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN2O3/c1-24-21-30-11-14-32(34(40)38-18-20-42-4)25(2)33(30)22-29(24)15-16-36(3)17-19-39(23-36)35(41)28-7-5-26(6-8-28)27-9-12-31(37)13-10-27/h5-15,21-22H,1,16-20,23H2,2-4H3,(H,38,40).
What are the key properties of 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide?
7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide has a molecular weight of 564.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-[4-(4-fluorophenyl)benzoyl]-3-methylpyrrolidin-3-yl]ethylidene]-N-(2-methoxyethyl)-1-methyl-6-methylidenenaphthalene-2-carboxamide is sourced from PubChem (CID 144747541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).