1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone

C18H19F2N3OS — CID 24794316

IUPAC1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H19F2N3OS/c19-15-7-6-13(10-16(15)20)22-14-4-3-9-23(11-14)18(24)12-25-17-5-1-2-8-21-17/h1-2,5-8,10,14,22H,3-4,9,11-12H2
InChIKeyLCHFDHDEEDLCPP-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.56
Rot. Bonds5

About 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 24794316) has the molecular formula C18H19F2N3OS and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID24794316
Molecular FormulaC18H19F2N3OS
Molecular Weight363.43 g/mol
Exact Mass363.12
IUPAC Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H19F2N3OS/c19-15-7-6-13(10-16(15)20)22-14-4-3-9-23(11-14)18(24)12-25-17-5-1-2-8-21-17/h1-2,5-8,10,14,22H,3-4,9,11-12H2
InChIKeyLCHFDHDEEDLCPP-UHFFFAOYSA-N
XLogP3.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2303967
CID 2303967
CID 2342406
CID 2342406
CID 2413718
CID 2413718
CID 5060029
CID 5060029
CID 16312597
CID 16312597
CID 2055031
CID 2055031
CID 801624
CID 801624
CID 808415
CID 808415
CID 977376
CID 977376
CID 1128182
CID 1128182
CID 2339953
CID 2339953
CID 4366672
CID 4366672

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 24794316) is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is LCHFDHDEEDLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3OS/c19-15-7-6-13(10-16(15)20)22-14-4-3-9-23(11-14)18(24)12-25-17-5-1-2-8-21-17/h1-2,5-8,10,14,22H,3-4,9,11-12H2.
What are the key properties of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 363.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 24794316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).