1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one

C16H22F2N2O2 — CID 45243718

IUPAC1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one
SMILESCC(C)NCC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C16H22F2N2O2/c1-11(2)19-10-16(22)7-4-8-20(15(16)21)9-12-5-3-6-13(17)14(12)18/h3,5-6,11,19,22H,4,7-10H2,1-2H3
InChIKeyKHBQUDUVZSWLGG-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.82
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one (PubChem CID 45243718) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one
PubChem CID45243718
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one
SMILESCC(C)NCC1(O)CCCN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C16H22F2N2O2/c1-11(2)19-10-16(22)7-4-8-20(15(16)21)9-12-5-3-6-13(17)14(12)18/h3,5-6,11,19,22H,4,7-10H2,1-2H3
InChIKeyKHBQUDUVZSWLGG-UHFFFAOYSA-N
XLogP1.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one (CID 45243718) is 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one is CC(C)NCC1(O)CCCN(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one?
The InChIKey is KHBQUDUVZSWLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-11(2)19-10-16(22)7-4-8-20(15(16)21)9-12-5-3-6-13(17)14(12)18/h3,5-6,11,19,22H,4,7-10H2,1-2H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one?
1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one has a molecular weight of 312.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(propan-2-ylamino)methyl]piperidin-2-one is sourced from PubChem (CID 45243718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).