1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one

C18H25F2N3O2 — CID 25377137

IUPAC1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
SMILESO=C(CCN1CCCCO1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H25F2N3O2/c19-16-6-5-14(12-17(16)20)21-15-4-3-8-22(13-15)18(24)7-10-23-9-1-2-11-25-23/h5-6,12,15,21H,1-4,7-11,13H2/t15-/m0/s1
InChIKeyKFKYMIQQBQSJOW-HNNXBMFYSA-N
MW353.41 g/mol
LogP2.79
Rot. Bonds5

About 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one

1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one (PubChem CID 25377137) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
PubChem CID25377137
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
SMILESO=C(CCN1CCCCO1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H25F2N3O2/c19-16-6-5-14(12-17(16)20)21-15-4-3-8-22(13-15)18(24)7-10-23-9-1-2-11-25-23/h5-6,12,15,21H,1-4,7-11,13H2/t15-/m0/s1
InChIKeyKFKYMIQQBQSJOW-HNNXBMFYSA-N
XLogP2.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377133
1-[3-(3-fluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 24816937
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 25278796
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819244
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25455462
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027
2-chloro-N-[[(3S)-1-[3-(oxazinan-2-yl)propanoyl]piperidin-3-yl]methyl]benzamide
CID 26398170
1-[(3R)-3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42305900
1-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 26335077

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one (CID 25377137) is 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one is O=C(CCN1CCCCO1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The InChIKey is KFKYMIQQBQSJOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c19-16-6-5-14(12-17(16)20)21-15-4-3-8-22(13-15)18(24)7-10-23-9-1-2-11-25-23/h5-6,12,15,21H,1-4,7-11,13H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one has a molecular weight of 353.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one is sourced from PubChem (CID 25377137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).