(3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone

C23H26FNOS — CID 45218376

IUPAC(3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(C2CCSCC2)C1
InChIInChI=1S/C23H26FNOS/c24-22-15-18(8-9-21(22)17-5-2-1-3-6-17)23(26)19-7-4-12-25(16-19)20-10-13-27-14-11-20/h1-3,5-6,8-9,15,19-20H,4,7,10-14,16H2
InChIKeyOCUVRPXZFSUWNZ-UHFFFAOYSA-N
MW383.53 g/mol
LogP5.28
Rot. Bonds4

About (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone

(3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone (PubChem CID 45218376) has the molecular formula C23H26FNOS and a molecular weight of 383.53 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone
PubChem CID45218376
Molecular FormulaC23H26FNOS
Molecular Weight383.53 g/mol
Exact Mass383.17
IUPAC Name(3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(C2CCSCC2)C1
InChIInChI=1S/C23H26FNOS/c24-22-15-18(8-9-21(22)17-5-2-1-3-6-17)23(26)19-7-4-12-25(16-19)20-10-13-27-14-11-20/h1-3,5-6,8-9,15,19-20H,4,7,10-14,16H2
InChIKeyOCUVRPXZFSUWNZ-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone?
The IUPAC name of (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone (CID 45218376) is (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone is O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCN(C2CCSCC2)C1.
What is the InChIKey of (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone?
The InChIKey is OCUVRPXZFSUWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNOS/c24-22-15-18(8-9-21(22)17-5-2-1-3-6-17)23(26)19-7-4-12-25(16-19)20-10-13-27-14-11-20/h1-3,5-6,8-9,15,19-20H,4,7,10-14,16H2.
What are the key properties of (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone?
(3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone has a molecular weight of 383.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl)-[1-(thian-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 45218376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).