[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone

C27H27F4N3O2 — CID 42863747

IUPAC[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H27F4N3O2/c28-23-4-6-24(7-5-23)33-11-9-32(10-12-33)15-21-16-34(26(35)20-8-13-36-18-20)17-25(21)19-2-1-3-22(14-19)27(29,30)31/h1-8,13-14,18,21,25H,9-12,15-17H2
InChIKeyPDTMINVKBFHSLQ-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.12
Rot. Bonds5

About [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone

[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone (PubChem CID 42863747) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
PubChem CID42863747
Molecular FormulaC27H27F4N3O2
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC Name[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H27F4N3O2/c28-23-4-6-24(7-5-23)33-11-9-32(10-12-33)15-21-16-34(26(35)20-8-13-36-18-20)17-25(21)19-2-1-3-22(14-19)27(29,30)31/h1-8,13-14,18,21,25H,9-12,15-17H2
InChIKeyPDTMINVKBFHSLQ-UHFFFAOYSA-N
XLogP5.12
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42863892
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
(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-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
(3-methylphenyl)-[3-(morpholin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863718
[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863805
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone (CID 42863747) is [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone?
The InChIKey is PDTMINVKBFHSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O2/c28-23-4-6-24(7-5-23)33-11-9-32(10-12-33)15-21-16-34(26(35)20-8-13-36-18-20)17-25(21)19-2-1-3-22(14-19)27(29,30)31/h1-8,13-14,18,21,25H,9-12,15-17H2.
What are the key properties of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone?
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 501.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 42863747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).