2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C23H23F4N3O5 — CID 171579607

About 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 171579607) has the molecular formula C23H23F4N3O5 and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 171579607
• Molecular Formula: C23H23F4N3O5
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(Nc1ccc(OC2CC3C[C@H]3C2)c(F)c1)c1nc(N2CC3OCOC3C2)oc1CC(F)(F)F
• InChI: InChI=1S/C23H23F4N3O5/c24-15-6-13(1-2-16(15)34-14-4-11-3-12(11)5-14)28-21(31)20-17(7-23(25,26)27)35-22(29-20)30-8-18-19(9-30)33-10-32-18/h1-2,6,11-12,14,18-19H,3-5,7-10H2,(H,28,31)/t11-,12?,14?,18?,19?/m0/s1
• InChIKey: AVGUXLZTVFFINL-OSMDBGEDSA-N
• XLogP: 3.91
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 171579607) is 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(OC2CC3C[C@H]3C2)c(F)c1)c1nc(N2CC3OCOC3C2)oc1CC(F)(F)F.

What is the InChIKey of 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is AVGUXLZTVFFINL-OSMDBGEDSA-N. The full InChI is InChI=1S/C23H23F4N3O5/c24-15-6-13(1-2-16(15)34-14-4-11-3-12(11)5-14)28-21(31)20-17(7-23(25,26)27)35-22(29-20)30-8-18-19(9-30)33-10-32-18/h1-2,6,11-12,14,18-19H,3-5,7-10H2,(H,28,31)/t11-,12?,14?,18?,19?/m0/s1.

What are the key properties of 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171579607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).