2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide

C18H16F3N3O2 — CID 24790692

IUPAC2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide
SMILESCC(C)c1nc2cc(C(=O)NC(c3cccnc3)C(F)(F)F)ccc2o1
InChIInChI=1S/C18H16F3N3O2/c1-10(2)17-23-13-8-11(5-6-14(13)26-17)16(25)24-15(18(19,20)21)12-4-3-7-22-9-12/h3-10,15H,1-2H3,(H,24,25)
InChIKeyXLRXEWPLYYXVEF-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.38
Rot. Bonds4

About 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide

2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 24790692) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID24790692
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide
SMILESCC(C)c1nc2cc(C(=O)NC(c3cccnc3)C(F)(F)F)ccc2o1
InChIInChI=1S/C18H16F3N3O2/c1-10(2)17-23-13-8-11(5-6-14(13)26-17)16(25)24-15(18(19,20)21)12-4-3-7-22-9-12/h3-10,15H,1-2H3,(H,24,25)
InChIKeyXLRXEWPLYYXVEF-UHFFFAOYSA-N
XLogP4.38
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 16803
CID 16803
CID 10361427
CID 10361427
CID 675056
CID 675056
CID 921484
CID 921484
CID 649646
CID 649646
CID 650941
CID 650941
CID 665180
CID 665180
CID 71662589
CID 71662589
CID 24816611
CID 24816611
CID 776012
CID 776012
CID 1478216
CID 1478216
CID 23723817
CID 23723817

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide (CID 24790692) is 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide is CC(C)c1nc2cc(C(=O)NC(c3cccnc3)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is XLRXEWPLYYXVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10(2)17-23-13-8-11(5-6-14(13)26-17)16(25)24-15(18(19,20)21)12-4-3-7-22-9-12/h3-10,15H,1-2H3,(H,24,25).
What are the key properties of 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide?
2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 363.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 24790692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).