N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C25H30F5N3O4 — CID 170720469

About N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720469) has the molecular formula C25H30F5N3O4 and a molecular weight of 531.52 g/mol. Its IUPAC name is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720469
• Molecular Formula: C25H30F5N3O4
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: COCCN(CC(C)C)c1nc(C(=O)Nc2cc(F)c(OC3CC4C[C@H]4C3)c(F)c2)c(CC(F)(F)F)o1
• InChI: InChI=1S/C25H30F5N3O4/c1-13(2)12-33(4-5-35-3)24-32-21(20(37-24)11-25(28,29)30)23(34)31-16-9-18(26)22(19(27)10-16)36-17-7-14-6-15(14)8-17/h9-10,13-15,17H,4-8,11-12H2,1-3H3,(H,31,34)/t14-,15?,17?/m0/s1
• InChIKey: CEKJILSSWWSUCZ-UQPPLGOBSA-N
• XLogP: 5.60
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720469) is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is COCCN(CC(C)C)c1nc(C(=O)Nc2cc(F)c(OC3CC4C[C@H]4C3)c(F)c2)c(CC(F)(F)F)o1.

What is the InChIKey of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is CEKJILSSWWSUCZ-UQPPLGOBSA-N. The full InChI is InChI=1S/C25H30F5N3O4/c1-13(2)12-33(4-5-35-3)24-32-21(20(37-24)11-25(28,29)30)23(34)31-16-9-18(26)22(19(27)10-16)36-17-7-14-6-15(14)8-17/h9-10,13-15,17H,4-8,11-12H2,1-3H3,(H,31,34)/t14-,15?,17?/m0/s1.

What are the key properties of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 531.52 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-2-[2-methoxyethyl(2-methylpropyl)amino]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).