(2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol

C24H25F2N3O4S2 — CID 148953231

IUPAC(2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol
SMILESC[C@]1(O)CCN([C@@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)c(F)cc32)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C24H25F2N3O4S2/c1-24(30)7-8-29(20(12-24)15-2-4-16(25)5-3-15)19-6-9-33-21-11-22(18(26)10-17(19)21)35(31,32)13-23-27-14-28-34-23/h2-5,10-11,14,19-20,30H,6-9,12-13H2,1H3/t19-,20+,24+/m1/s1
InChIKeyPQISGCCESYBXAV-NMMYMHLASA-N
MW521.61 g/mol
LogP4.20
Rot. Bonds5

About (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol

(2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol (PubChem CID 148953231) has the molecular formula C24H25F2N3O4S2 and a molecular weight of 521.61 g/mol. Its IUPAC name is (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol
PubChem CID148953231
Molecular FormulaC24H25F2N3O4S2
Molecular Weight521.61 g/mol
Exact Mass521.13
IUPAC Name(2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol
SMILESC[C@]1(O)CCN([C@@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)c(F)cc32)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C24H25F2N3O4S2/c1-24(30)7-8-29(20(12-24)15-2-4-16(25)5-3-15)19-6-9-33-21-11-22(18(26)10-17(19)21)35(31,32)13-23-27-14-28-34-23/h2-5,10-11,14,19-20,30H,6-9,12-13H2,1H3/t19-,20+,24+/m1/s1
InChIKeyPQISGCCESYBXAV-NMMYMHLASA-N
XLogP4.20
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol?
The IUPAC name of (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol (CID 148953231) is (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol is C[C@]1(O)CCN([C@@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)c(F)cc32)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol?
The InChIKey is PQISGCCESYBXAV-NMMYMHLASA-N. The full InChI is InChI=1S/C24H25F2N3O4S2/c1-24(30)7-8-29(20(12-24)15-2-4-16(25)5-3-15)19-6-9-33-21-11-22(18(26)10-17(19)21)35(31,32)13-23-27-14-28-34-23/h2-5,10-11,14,19-20,30H,6-9,12-13H2,1H3/t19-,20+,24+/m1/s1.
What are the key properties of (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol?
(2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 521.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-fluorophenyl)-1-[(4R)-6-fluoro-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 148953231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).