(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol

C24H32FN3O2 — CID 129458541

IUPAC(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
SMILESO[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCF)cc2)C1
InChIInChI=1S/C24H32FN3O2/c25-11-17-30-23-8-6-21(7-9-23)18-27-12-10-24(29,20-27)19-26-13-15-28(16-14-26)22-4-2-1-3-5-22/h1-9,29H,10-20H2/t24-/m1/s1
InChIKeyUGLFTBVNKQKYPE-XMMPIXPASA-N
MW413.54 g/mol
LogP2.79
Rot. Bonds8

About (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol

(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol (PubChem CID 129458541) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
PubChem CID129458541
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
SMILESO[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCF)cc2)C1
InChIInChI=1S/C24H32FN3O2/c25-11-17-30-23-8-6-21(7-9-23)18-27-12-10-24(29,20-27)19-26-13-15-28(16-14-26)22-4-2-1-3-5-22/h1-9,29H,10-20H2/t24-/m1/s1
InChIKeyUGLFTBVNKQKYPE-XMMPIXPASA-N
XLogP2.79
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(4-phenylpiperazin-1-yl)methyl]-1-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129459942
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 99957922
1-[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 132780793
3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 132772030
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
2-[4-[[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 132778983
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
N,N-dimethyl-2-[4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenoxy]ethanamine
CID 131943317
N-[1-[[(3R)-1-[[4-(2-ethoxyethoxy)phenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]acetamide
CID 129455927
3-(morpholin-4-ylmethyl)-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 132771184

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol (CID 129458541) is (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol is O[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCF)cc2)C1.
What is the InChIKey of (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
The InChIKey is UGLFTBVNKQKYPE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H32FN3O2/c25-11-17-30-23-8-6-21(7-9-23)18-27-12-10-24(29,20-27)19-26-13-15-28(16-14-26)22-4-2-1-3-5-22/h1-9,29H,10-20H2/t24-/m1/s1.
What are the key properties of (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol?
(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol has a molecular weight of 413.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129458541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).