(1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H30F3N3O6 — CID 166853066

About (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166853066) has the molecular formula C25H30F3N3O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 166853066
• Molecular Formula: C25H30F3N3O6
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.21
• IUPAC Name: (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1onc(-c2ccc(OC3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1COC(=O)N(C)C1CCCC1
• InChI: InChI=1S/C25H30F3N3O6/c1-14-18(13-35-24(34)31(2)16-7-3-4-8-16)21(30-37-14)19-10-11-20(22(29-19)25(26,27)28)36-17-9-5-6-15(12-17)23(32)33/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,32,33)/t15-,17?/m0/s1
• InChIKey: JELALFMMFZVCFY-MYJWUSKBSA-N
• XLogP: 5.60
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166853066) is (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1onc(-c2ccc(OC3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)c1COC(=O)N(C)C1CCCC1.

What is the InChIKey of (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is JELALFMMFZVCFY-MYJWUSKBSA-N. The full InChI is InChI=1S/C25H30F3N3O6/c1-14-18(13-35-24(34)31(2)16-7-3-4-8-16)21(30-37-14)19-10-11-20(22(29-19)25(26,27)28)36-17-9-5-6-15(12-17)23(32)33/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,32,33)/t15-,17?/m0/s1.

What are the key properties of (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

(1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 525.52 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166853066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).