(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

C17H24FN3O2 — CID 125003041

IUPAC(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C[C@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H24FN3O2/c1-19-8-10-20(11-9-19)12-17(23)6-7-21(13-17)16(22)14-2-4-15(18)5-3-14/h2-5,23H,6-13H2,1H3/t17-/m1/s1
InChIKeySORSAFACJBRQSY-QGZVFWFLSA-N
MW321.40 g/mol
LogP0.65
Rot. Bonds3

About (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 125003041) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID125003041
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C[C@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H24FN3O2/c1-19-8-10-20(11-9-19)12-17(23)6-7-21(13-17)16(22)14-2-4-15(18)5-3-14/h2-5,23H,6-13H2,1H3/t17-/m1/s1
InChIKeySORSAFACJBRQSY-QGZVFWFLSA-N
XLogP0.65
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124985934
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245261
[2-(dimethylamino)pyrimidin-5-yl]-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124976429
[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 124942181
(5-fluoro-1-methylindol-2-yl)-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 124961212
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 132770902
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 127248073
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 118740283
(3-fluoro-4-methoxyphenyl)-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 127248054
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 125006220
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-ethyl-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11336840

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 125003041) is (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CN1CCN(C[C@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is SORSAFACJBRQSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-19-8-10-20(11-9-19)12-17(23)6-7-21(13-17)16(22)14-2-4-15(18)5-3-14/h2-5,23H,6-13H2,1H3/t17-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 321.40 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125003041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).