2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C31H42F2N2O4S2 — CID 143391346

About 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 143391346) has the molecular formula C31H42F2N2O4S2 and a molecular weight of 608.82 g/mol. Its IUPAC name is 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• PubChem CID: 143391346
• Molecular Formula: C31H42F2N2O4S2
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• SMILES: CC(F)(F)c1ccc(OCC2CCC(C(CCC(=O)Nc3ncc(SCC(=O)O)s3)CC3CCCCC3)CC2)cc1
• InChI: InChI=1S/C31H42F2N2O4S2/c1-31(32,33)25-12-14-26(15-13-25)39-19-22-7-9-23(10-8-22)24(17-21-5-3-2-4-6-21)11-16-27(36)35-30-34-18-29(41-30)40-20-28(37)38/h12-15,18,21-24H,2-11,16-17,19-20H2,1H3,(H,37,38)(H,34,35,36)
• InChIKey: RGWRCXGETNMSCM-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 143391346) is 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC(F)(F)c1ccc(OCC2CCC(C(CCC(=O)Nc3ncc(SCC(=O)O)s3)CC3CCCCC3)CC2)cc1.

What is the InChIKey of 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The InChIKey is RGWRCXGETNMSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O4S2/c1-31(32,33)25-12-14-26(15-13-25)39-19-22-7-9-23(10-8-22)24(17-21-5-3-2-4-6-21)11-16-27(36)35-30-34-18-29(41-30)40-20-28(37)38/h12-15,18,21-24H,2-11,16-17,19-20H2,1H3,(H,37,38)(H,34,35,36).

What are the key properties of 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 608.82 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-cyclohexyl-4-[4-[[4-(1,1-difluoroethyl)phenoxy]methyl]cyclohexyl]pentanoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 143391346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).