(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone

C35H31ClFN3O — CID 46126567

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1F
InChIInChI=1S/C35H31ClFN3O/c1-25-30(24-33(26-16-18-29(36)19-17-26)40(25)32-15-9-8-14-31(32)37)35(41)39-22-20-38(21-23-39)34(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,24,34H,20-23H2,1H3
InChIKeyIFCGFBMFIGWFMD-UHFFFAOYSA-N
MW564.10 g/mol
LogP7.79
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone (PubChem CID 46126567) has the molecular formula C35H31ClFN3O and a molecular weight of 564.10 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
PubChem CID46126567
Molecular FormulaC35H31ClFN3O
Molecular Weight564.10 g/mol
Exact Mass563.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1F
InChIInChI=1S/C35H31ClFN3O/c1-25-30(24-33(26-16-18-29(36)19-17-26)40(25)32-15-9-8-14-31(32)37)35(41)39-22-20-38(21-23-39)34(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,24,34H,20-23H2,1H3
InChIKeyIFCGFBMFIGWFMD-UHFFFAOYSA-N
XLogP7.79
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.10
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
[4-[5-(4-chlorophenyl)-2-methyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 3990372
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
[5-(4-chlorophenyl)-2-methyl-1-(2-methylphenyl)pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 7213356
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981
(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
[5-(4-chlorophenyl)-1-(2-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 7213262
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
2-chloro-1-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 42789075

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone (CID 46126567) is (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone is Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1F.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone?
The InChIKey is IFCGFBMFIGWFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN3O/c1-25-30(24-33(26-16-18-29(36)19-17-26)40(25)32-15-9-8-14-31(32)37)35(41)39-22-20-38(21-23-39)34(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,24,34H,20-23H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone has a molecular weight of 564.10 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone is sourced from PubChem (CID 46126567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).