(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C29H28F5N3O — CID 42863759

IUPAC(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CC(CN2CCN(c3ccccc3)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H28F5N3O/c30-25-10-5-11-26(31)27(25)28(38)37-18-21(24(19-37)20-6-4-7-22(16-20)29(32,33)34)17-35-12-14-36(15-13-35)23-8-2-1-3-9-23/h1-11,16,21,24H,12-15,17-19H2
InChIKeyBDNXRULAHBIHFI-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.66
Rot. Bonds5

About (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 42863759) has the molecular formula C29H28F5N3O and a molecular weight of 529.55 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID42863759
Molecular FormulaC29H28F5N3O
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CC(CN2CCN(c3ccccc3)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H28F5N3O/c30-25-10-5-11-26(31)27(25)28(38)37-18-21(24(19-37)20-6-4-7-22(16-20)29(32,33)34)17-35-12-14-36(15-13-35)23-8-2-1-3-9-23/h1-11,16,21,24H,12-15,17-19H2
InChIKeyBDNXRULAHBIHFI-UHFFFAOYSA-N
XLogP5.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 42863747
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42863892
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991916
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 46062749
1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768
[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92992104

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 42863759) is (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1c(F)cccc1F)N1CC(CN2CCN(c3ccccc3)CC2)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is BDNXRULAHBIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N3O/c30-25-10-5-11-26(31)27(25)28(38)37-18-21(24(19-37)20-6-4-7-22(16-20)29(32,33)34)17-35-12-14-36(15-13-35)23-8-2-1-3-9-23/h1-11,16,21,24H,12-15,17-19H2.
What are the key properties of (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 529.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42863759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).