(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide

C18H28FN3O2 — CID 95329685

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
SMILESC[C@H](O)CN1CCN([C@@H](C)C(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H28FN3O2/c1-14(23)12-21-7-9-22(10-8-21)15(2)18(24)20(3)13-16-5-4-6-17(19)11-16/h4-6,11,14-15,23H,7-10,12-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyFPHVVDQMYKMXSZ-GJZGRUSLSA-N
MW337.44 g/mol
LogP1.17
Rot. Bonds6

About (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide

(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide (PubChem CID 95329685) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
PubChem CID95329685
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
SMILESC[C@H](O)CN1CCN([C@@H](C)C(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H28FN3O2/c1-14(23)12-21-7-9-22(10-8-21)15(2)18(24)20(3)13-16-5-4-6-17(19)11-16/h4-6,11,14-15,23H,7-10,12-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyFPHVVDQMYKMXSZ-GJZGRUSLSA-N
XLogP1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide (CID 95329685) is (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide is C[C@H](O)CN1CCN([C@@H](C)C(=O)N(C)Cc2cccc(F)c2)CC1.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide?
The InChIKey is FPHVVDQMYKMXSZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-14(23)12-21-7-9-22(10-8-21)15(2)18(24)20(3)13-16-5-4-6-17(19)11-16/h4-6,11,14-15,23H,7-10,12-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide?
(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide has a molecular weight of 337.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 95329685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).