1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine

C29H29F2N3O — CID 3011417

IUPAC1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2cc(-c3ccccc3)n(-c3ccc(F)cc3F)c2C)CC1
InChIInChI=1S/C29H29F2N3O/c1-21-23(20-32-14-16-33(17-15-32)27-10-6-7-11-29(27)35-2)18-28(22-8-4-3-5-9-22)34(21)26-13-12-24(30)19-25(26)31/h3-13,18-19H,14-17,20H2,1-2H3
InChIKeyCGGOMLUIWQEKRR-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.06
Rot. Bonds6

About 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine

1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 3011417) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID3011417
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(Cc2cc(-c3ccccc3)n(-c3ccc(F)cc3F)c2C)CC1
InChIInChI=1S/C29H29F2N3O/c1-21-23(20-32-14-16-33(17-15-32)27-10-6-7-11-29(27)35-2)18-28(22-8-4-3-5-9-22)34(21)26-13-12-24(30)19-25(26)31/h3-13,18-19H,14-17,20H2,1-2H3
InChIKeyCGGOMLUIWQEKRR-UHFFFAOYSA-N
XLogP6.06
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine 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 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine (CID 3011417) is 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(Cc2cc(-c3ccccc3)n(-c3ccc(F)cc3F)c2C)CC1.
What is the InChIKey of 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is CGGOMLUIWQEKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O/c1-21-23(20-32-14-16-33(17-15-32)27-10-6-7-11-29(27)35-2)18-28(22-8-4-3-5-9-22)34(21)26-13-12-24(30)19-25(26)31/h3-13,18-19H,14-17,20H2,1-2H3.
What are the key properties of 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 473.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 3011417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).