5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide

C22H25F3N2O3 — CID 98856027

IUPAC5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@@H]1CCCCC[C@@H]1c1ccccc1C(F)(F)F)c1ncoc1[C@H]1CCCO1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)16-9-5-4-7-14(16)15-8-2-1-3-10-17(15)27-21(28)19-20(30-13-26-19)18-11-6-12-29-18/h4-5,7,9,13,15,17-18H,1-3,6,8,10-12H2,(H,27,28)/t15-,17-,18-/m1/s1
InChIKeyXVZMJIFRTXELJK-KBAYOESNSA-N
MW422.45 g/mol
LogP5.39
Rot. Bonds4

About 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide

5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide (PubChem CID 98856027) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide
PubChem CID98856027
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@@H]1CCCCC[C@@H]1c1ccccc1C(F)(F)F)c1ncoc1[C@H]1CCCO1
InChIInChI=1S/C22H25F3N2O3/c23-22(24,25)16-9-5-4-7-14(16)15-8-2-1-3-10-17(15)27-21(28)19-20(30-13-26-19)18-11-6-12-29-18/h4-5,7,9,13,15,17-18H,1-3,6,8,10-12H2,(H,27,28)/t15-,17-,18-/m1/s1
InChIKeyXVZMJIFRTXELJK-KBAYOESNSA-N
XLogP5.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide (CID 98856027) is 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide is O=C(N[C@@H]1CCCCC[C@@H]1c1ccccc1C(F)(F)F)c1ncoc1[C@H]1CCCO1.
What is the InChIKey of 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XVZMJIFRTXELJK-KBAYOESNSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c23-22(24,25)16-9-5-4-7-14(16)15-8-2-1-3-10-17(15)27-21(28)19-20(30-13-26-19)18-11-6-12-29-18/h4-5,7,9,13,15,17-18H,1-3,6,8,10-12H2,(H,27,28)/t15-,17-,18-/m1/s1.
What are the key properties of 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide?
5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-oxolan-2-yl]-N-[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cycloheptyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98856027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).