2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide

C24H29FN2O2S — CID 171911591

IUPAC2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide
SMILESO=C(Cc1cccc(F)c1)N[C@]1(c2ccccc2)CCN(C2CCSCC2)C[C@H]1O
InChIInChI=1S/C24H29FN2O2S/c25-20-8-4-5-18(15-20)16-23(29)26-24(19-6-2-1-3-7-19)11-12-27(17-22(24)28)21-9-13-30-14-10-21/h1-8,15,21-22,28H,9-14,16-17H2,(H,26,29)/t22-,24+/m1/s1
InChIKeyHIFBWEGINWQROT-VWNXMTODSA-N
MW428.57 g/mol
LogP3.34
Rot. Bonds5

About 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide

2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide (PubChem CID 171911591) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide
PubChem CID171911591
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide
SMILESO=C(Cc1cccc(F)c1)N[C@]1(c2ccccc2)CCN(C2CCSCC2)C[C@H]1O
InChIInChI=1S/C24H29FN2O2S/c25-20-8-4-5-18(15-20)16-23(29)26-24(19-6-2-1-3-7-19)11-12-27(17-22(24)28)21-9-13-30-14-10-21/h1-8,15,21-22,28H,9-14,16-17H2,(H,26,29)/t22-,24+/m1/s1
InChIKeyHIFBWEGINWQROT-VWNXMTODSA-N
XLogP3.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide (CID 171911591) is 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide is O=C(Cc1cccc(F)c1)N[C@]1(c2ccccc2)CCN(C2CCSCC2)C[C@H]1O.
What is the InChIKey of 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide?
The InChIKey is HIFBWEGINWQROT-VWNXMTODSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c25-20-8-4-5-18(15-20)16-23(29)26-24(19-6-2-1-3-7-19)11-12-27(17-22(24)28)21-9-13-30-14-10-21/h1-8,15,21-22,28H,9-14,16-17H2,(H,26,29)/t22-,24+/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide?
2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide has a molecular weight of 428.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[(3R,4S)-3-hydroxy-4-phenyl-1-(thian-4-yl)piperidin-4-yl]acetamide is sourced from PubChem (CID 171911591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).