6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C29H32FN3O4S — CID 91040624

IUPAC6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1F
InChIInChI=1S/C29H32FN3O4S/c1-18(2)36-24-13-12-19(16-22(24)30)14-15-29(21-10-6-7-11-21)17-23(34)25(27(35)37-29)38-28-31-26(32-33-28)20-8-4-3-5-9-20/h3-5,8-9,12-13,16,18,21,25H,6-7,10-11,14-15,17H2,1-2H3,(H,31,32,33)
InChIKeyJXUCLGSUGDGGHM-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.94
Rot. Bonds9

About 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91040624) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID91040624
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1F
InChIInChI=1S/C29H32FN3O4S/c1-18(2)36-24-13-12-19(16-22(24)30)14-15-29(21-10-6-7-11-21)17-23(34)25(27(35)37-29)38-28-31-26(32-33-28)20-8-4-3-5-9-20/h3-5,8-9,12-13,16,18,21,25H,6-7,10-11,14-15,17H2,1-2H3,(H,31,32,33)
InChIKeyJXUCLGSUGDGGHM-UHFFFAOYSA-N
XLogP5.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91040624) is 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(-c4ccccc4)n3)C(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is JXUCLGSUGDGGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-18(2)36-24-13-12-19(16-22(24)30)14-15-29(21-10-6-7-11-21)17-23(34)25(27(35)37-29)38-28-31-26(32-33-28)20-8-4-3-5-9-20/h3-5,8-9,12-13,16,18,21,25H,6-7,10-11,14-15,17H2,1-2H3,(H,31,32,33).
What are the key properties of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 537.66 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91040624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).