(3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

C23H26F2N4O3 — CID 42522869

IUPAC(3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2cccc(F)c2F)[C@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C23H26F2N4O3/c24-17-5-3-4-16(21(17)25)15-29-13-10-27-22(31)18(29)14-20(30)28-11-7-23(32,8-12-28)19-6-1-2-9-26-19/h1-6,9,18,32H,7-8,10-15H2,(H,27,31)/t18-/m0/s1
InChIKeyVZZJRWVAJOVQAG-SFHVURJKSA-N
MW444.48 g/mol
LogP1.56
Rot. Bonds5

About (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

(3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 42522869) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
PubChem CID42522869
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name(3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2cccc(F)c2F)[C@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C23H26F2N4O3/c24-17-5-3-4-16(21(17)25)15-29-13-10-27-22(31)18(29)14-20(30)28-11-7-23(32,8-12-28)19-6-1-2-9-26-19/h1-6,9,18,32H,7-8,10-15H2,(H,27,31)/t18-/m0/s1
InChIKeyVZZJRWVAJOVQAG-SFHVURJKSA-N
XLogP1.56
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one (CID 42522869) is (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one is O=C1NCCN(Cc2cccc(F)c2F)[C@H]1CC(=O)N1CCC(O)(c2ccccn2)CC1.
What is the InChIKey of (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is VZZJRWVAJOVQAG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c24-17-5-3-4-16(21(17)25)15-29-13-10-27-22(31)18(29)14-20(30)28-11-7-23(32,8-12-28)19-6-1-2-9-26-19/h1-6,9,18,32H,7-8,10-15H2,(H,27,31)/t18-/m0/s1.
What are the key properties of (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one?
(3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 444.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 42522869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).