1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C15H18F2N6O — CID 24818966

IUPAC1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F2N6O/c16-13-4-3-11(8-14(13)17)19-12-2-1-6-22(9-12)15(24)5-7-23-10-18-20-21-23/h3-4,8,10,12,19H,1-2,5-7,9H2
InChIKeyXLCDDAQDFCGQGA-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.44
Rot. Bonds5

About 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 24818966) has the molecular formula C15H18F2N6O and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID24818966
Molecular FormulaC15H18F2N6O
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F2N6O/c16-13-4-3-11(8-14(13)17)19-12-2-1-6-22(9-12)15(24)5-7-23-10-18-20-21-23/h3-4,8,10,12,19H,1-2,5-7,9H2
InChIKeyXLCDDAQDFCGQGA-UHFFFAOYSA-N
XLogP1.44
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 24818966) is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is XLCDDAQDFCGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6O/c16-13-4-3-11(8-14(13)17)19-12-2-1-6-22(9-12)15(24)5-7-23-10-18-20-21-23/h3-4,8,10,12,19H,1-2,5-7,9H2.
What are the key properties of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 336.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 24818966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).