(2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone

C17H25FN2O3 — CID 124680191

IUPAC(2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)c2c(O)cccc2F)C[C@H]1CCO
InChIInChI=1S/C17H25FN2O3/c1-12(2)10-19-7-8-20(11-13(19)6-9-21)17(23)16-14(18)4-3-5-15(16)22/h3-5,12-13,21-22H,6-11H2,1-2H3/t13-/m1/s1
InChIKeyYHKZOVXWWJEDDC-CYBMUJFWSA-N
MW324.40 g/mol
LogP1.70
Rot. Bonds5

About (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone

(2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 124680191) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID124680191
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name(2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)c2c(O)cccc2F)C[C@H]1CCO
InChIInChI=1S/C17H25FN2O3/c1-12(2)10-19-7-8-20(11-13(19)6-9-21)17(23)16-14(18)4-3-5-15(16)22/h3-5,12-13,21-22H,6-11H2,1-2H3/t13-/m1/s1
InChIKeyYHKZOVXWWJEDDC-CYBMUJFWSA-N
XLogP1.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone (CID 124680191) is (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone is CC(C)CN1CCN(C(=O)c2c(O)cccc2F)C[C@H]1CCO.
What is the InChIKey of (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is YHKZOVXWWJEDDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12(2)10-19-7-8-20(11-13(19)6-9-21)17(23)16-14(18)4-3-5-15(16)22/h3-5,12-13,21-22H,6-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone?
(2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 324.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-hydroxyphenyl)-[(3R)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124680191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).