N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C22H23F6N3O4 — CID 170720215

About N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720215) has the molecular formula C22H23F6N3O4 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720215
• Molecular Formula: C22H23F6N3O4
• Molecular Weight: 507.43 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(Nc1ccc(OC2CCCC2(F)F)c(F)c1)c1nc(N2CCC(CO)C2)oc1CC(F)(F)F
• InChI: InChI=1S/C22H23F6N3O4/c23-14-8-13(3-4-15(14)34-17-2-1-6-21(17,24)25)29-19(33)18-16(9-22(26,27)28)35-20(30-18)31-7-5-12(10-31)11-32/h3-4,8,12,17,32H,1-2,5-7,9-11H2,(H,29,33)
• InChIKey: RRLLNQCAGOHQAE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720215) is N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(OC2CCCC2(F)F)c(F)c1)c1nc(N2CCC(CO)C2)oc1CC(F)(F)F.

What is the InChIKey of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is RRLLNQCAGOHQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O4/c23-14-8-13(3-4-15(14)34-17-2-1-6-21(17,24)25)29-19(33)18-16(9-22(26,27)28)35-20(30-18)31-7-5-12(10-31)11-32/h3-4,8,12,17,32H,1-2,5-7,9-11H2,(H,29,33).

What are the key properties of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 507.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).