propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate

C28H38FN3O5 — CID 166853089

About propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate

propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate (PubChem CID 166853089) has the molecular formula C28H38FN3O5 and a molecular weight of 515.63 g/mol. Its IUPAC name is propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate
• PubChem CID: 166853089
• Molecular Formula: C28H38FN3O5
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.28
• IUPAC Name: propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate
• SMILES: CC(C)OC(=O)[C@H]1CCCC(Oc2ccc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)cc2F)C1
• InChI: InChI=1S/C28H38FN3O5/c1-18(2)36-27(33)20-8-7-11-22(14-20)37-26-13-12-19(15-24(26)29)23-16-30-32(4)25(23)17-35-28(34)31(3)21-9-5-6-10-21/h12-13,15-16,18,20-22H,5-11,14,17H2,1-4H3/t20-,22?/m0/s1
• InChIKey: DXLYAOXGBARAFX-AIBWNMTMSA-N
• XLogP: 5.63
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate?

The IUPAC name of propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate (CID 166853089) is propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate?

The canonical SMILES for propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCCC(Oc2ccc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)cc2F)C1.

What is the InChIKey of propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate?

The InChIKey is DXLYAOXGBARAFX-AIBWNMTMSA-N. The full InChI is InChI=1S/C28H38FN3O5/c1-18(2)36-27(33)20-8-7-11-22(14-20)37-26-13-12-19(15-24(26)29)23-16-30-32(4)25(23)17-35-28(34)31(3)21-9-5-6-10-21/h12-13,15-16,18,20-22H,5-11,14,17H2,1-4H3/t20-,22?/m0/s1.

What are the key properties of propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate?

propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 166853089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).