4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C30H35FN2O3 — CID 42864102

IUPAC4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2CN(Cc3ccccc3O)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H35FN2O3/c1-21(2)16-33(30(35)23-8-12-26(31)13-9-23)19-25-18-32(17-24-6-4-5-7-29(24)34)20-28(25)22-10-14-27(36-3)15-11-22/h4-15,21,25,28,34H,16-20H2,1-3H3
InChIKeyYVDRVFMQUVGUFU-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.55
Rot. Bonds9

About 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 42864102) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID42864102
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2CN(Cc3ccccc3O)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H35FN2O3/c1-21(2)16-33(30(35)23-8-12-26(31)13-9-23)19-25-18-32(17-24-6-4-5-7-29(24)34)20-28(25)22-10-14-27(36-3)15-11-22/h4-15,21,25,28,34H,16-20H2,1-3H3
InChIKeyYVDRVFMQUVGUFU-UHFFFAOYSA-N
XLogP5.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 42864102) is 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1ccc(C2CN(Cc3ccccc3O)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is YVDRVFMQUVGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-21(2)16-33(30(35)23-8-12-26(31)13-9-23)19-25-18-32(17-24-6-4-5-7-29(24)34)20-28(25)22-10-14-27(36-3)15-11-22/h4-15,21,25,28,34H,16-20H2,1-3H3.
What are the key properties of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 490.62 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42864102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).