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

C26H34FN3O5S — CID 90723918

IUPAC6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C26H34FN3O5S/c1-15(2)30-24(33)28-29-25(30)36-22-20(31)14-26(35-23(22)32,18-7-5-6-8-18)12-11-17-9-10-21(19(27)13-17)34-16(3)4/h9-10,13,15-16,18,22H,5-8,11-12,14H2,1-4H3,(H,28,33)
InChIKeyONAUCPRLDPPTTG-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.62
Rot. Bonds9

About 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-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-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 90723918) has the molecular formula C26H34FN3O5S and a molecular weight of 519.64 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-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-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID90723918
Molecular FormulaC26H34FN3O5S
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C26H34FN3O5S/c1-15(2)30-24(33)28-29-25(30)36-22-20(31)14-26(35-23(22)32,18-7-5-6-8-18)12-11-17-9-10-21(19(27)13-17)34-16(3)4/h9-10,13,15-16,18,22H,5-8,11-12,14H2,1-4H3,(H,28,33)
InChIKeyONAUCPRLDPPTTG-UHFFFAOYSA-N
XLogP4.62
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 58762479
6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 10343484
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91158115

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-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-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 90723918) is 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-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-oxo-4-propan-2-yl-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-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is ONAUCPRLDPPTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5S/c1-15(2)30-24(33)28-29-25(30)36-22-20(31)14-26(35-23(22)32,18-7-5-6-8-18)12-11-17-9-10-21(19(27)13-17)34-16(3)4/h9-10,13,15-16,18,22H,5-8,11-12,14H2,1-4H3,(H,28,33).
What are the key properties of 6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-oxo-4-propan-2-yl-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-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 519.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 90723918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).