1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C18H22F2N4O — CID 25278796

IUPAC1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N4O/c1-13-6-8-21-24(13)10-7-18(25)23-9-2-3-15(12-23)22-14-4-5-16(19)17(20)11-14/h4-6,8,11,15,22H,2-3,7,9-10,12H2,1H3/t15-/m0/s1
InChIKeyKJSAGRWJJAEROJ-HNNXBMFYSA-N
MW348.40 g/mol
LogP2.96
Rot. Bonds5

About 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 25278796) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID25278796
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N4O/c1-13-6-8-21-24(13)10-7-18(25)23-9-2-3-15(12-23)22-14-4-5-16(19)17(20)11-14/h4-6,8,11,15,22H,2-3,7,9-10,12H2,1H3/t15-/m0/s1
InChIKeyKJSAGRWJJAEROJ-HNNXBMFYSA-N
XLogP2.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819244
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819255
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377137
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377133
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25455462
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
3-(5-methylpyrazol-1-yl)-1-[(3R)-3-pyrazin-2-ylpiperidin-1-yl]propan-1-one
CID 92562739
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
3-(5-methylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110259223
1-[3-(3,4-dimethylanilino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 45211059
[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 25278796) is 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is KJSAGRWJJAEROJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-13-6-8-21-24(13)10-7-18(25)23-9-2-3-15(12-23)22-14-4-5-16(19)17(20)11-14/h4-6,8,11,15,22H,2-3,7,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 348.40 g/mol, XLogP of 2.96, 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-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 25278796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).