2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide

C20H15F5N2O4 — CID 163234682

IUPAC2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide
SMILESCOC1CC(NC(=O)c2ccc3oc(-c4cc(C(F)(F)F)c(F)c(O)c4F)nc3c2)C1
InChIInChI=1S/C20H15F5N2O4/c1-30-10-5-9(6-10)26-18(29)8-2-3-14-13(4-8)27-19(31-14)11-7-12(20(23,24)25)16(22)17(28)15(11)21/h2-4,7,9-10,28H,5-6H2,1H3,(H,26,29)
InChIKeyIILIZQWYKYKUJQ-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.40
Rot. Bonds4

About 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide

2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 163234682) has the molecular formula C20H15F5N2O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide
PubChem CID163234682
Molecular FormulaC20H15F5N2O4
Molecular Weight442.34 g/mol
Exact Mass442.10
IUPAC Name2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide
SMILESCOC1CC(NC(=O)c2ccc3oc(-c4cc(C(F)(F)F)c(F)c(O)c4F)nc3c2)C1
InChIInChI=1S/C20H15F5N2O4/c1-30-10-5-9(6-10)26-18(29)8-2-3-14-13(4-8)27-19(31-14)11-7-12(20(23,24)25)16(22)17(28)15(11)21/h2-4,7,9-10,28H,5-6H2,1H3,(H,26,29)
InChIKeyIILIZQWYKYKUJQ-UHFFFAOYSA-N
XLogP4.40
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide with MolForge

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Related Compounds

methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 163234788
3-bromo-4-chloro-N-(3-methoxycyclobutyl)benzamide
CID 104578392
3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 167518763
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 71959468
2-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide
CID 26336754
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299124
3-amino-4-fluoro-N-(3-methoxycyclopentyl)benzamide
CID 114117879
2-(3-fluorophenyl)-N-(4-methoxy-1-methylpyrrolidin-3-yl)-1,3-benzoxazole-5-carboxamide
CID 156605158
N-[(3R)-2-oxopyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 97280400
[[2-(2-methoxy-3-pyridinyl)-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
CID 139485217
2-(2-methyl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 11694515
2-[2-fluoro-4-(3-fluoro-2-hydroxyphenyl)phenyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 137199877

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide (CID 163234682) is 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide is COC1CC(NC(=O)c2ccc3oc(-c4cc(C(F)(F)F)c(F)c(O)c4F)nc3c2)C1.
What is the InChIKey of 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is IILIZQWYKYKUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N2O4/c1-30-10-5-9(6-10)26-18(29)8-2-3-14-13(4-8)27-19(31-14)11-7-12(20(23,24)25)16(22)17(28)15(11)21/h2-4,7,9-10,28H,5-6H2,1H3,(H,26,29).
What are the key properties of 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide?
2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 442.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-N-(3-methoxycyclobutyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 163234682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).