(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C27H25Cl2F2N3O3 — CID 134528969

About (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 134528969) has the molecular formula C27H25Cl2F2N3O3 and a molecular weight of 548.42 g/mol. Its IUPAC name is (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 134528969
• Molecular Formula: C27H25Cl2F2N3O3
• Molecular Weight: 548.42 g/mol
• Exact Mass: 547.12
• IUPAC Name: (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C27H25Cl2F2N3O3/c28-20-2-1-3-21(29)24(20)25-19(26(37-33-25)14-4-5-14)13-36-18-11-16-7-8-17(12-18)34(16)27(35)32-15-6-9-22(30)23(31)10-15/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,32,35)/t16-,17?,18?/m0/s1
• InChIKey: SXUGOSZNJIYYHD-AOCRQIFASA-N
• XLogP: 7.55
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 134528969) is (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1C2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.

What is the InChIKey of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is SXUGOSZNJIYYHD-AOCRQIFASA-N. The full InChI is InChI=1S/C27H25Cl2F2N3O3/c28-20-2-1-3-21(29)24(20)25-19(26(37-33-25)14-4-5-14)13-36-18-11-16-7-8-17(12-18)34(16)27(35)32-15-6-9-22(30)23(31)10-15/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,32,35)/t16-,17?,18?/m0/s1.

What are the key properties of (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?

(5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 548.42 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 134528969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).