2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid

C16H15F6NO4 — CID 120547872

IUPAC2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F6NO4/c17-15(18,19)10-4-9(5-11(6-10)16(20,21)22)13(24)23-12(14(25)26)8-2-1-3-27-7-8/h4-6,8,12H,1-3,7H2,(H,23,24)(H,25,26)
InChIKeyPZAOLUUIJRKHIV-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.33
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid

2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547872) has the molecular formula C16H15F6NO4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547872
Molecular FormulaC16H15F6NO4
Molecular Weight399.29 g/mol
Exact Mass399.09
IUPAC Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F6NO4/c17-15(18,19)10-4-9(5-11(6-10)16(20,21)22)13(24)23-12(14(25)26)8-2-1-3-27-7-8/h4-6,8,12H,1-3,7H2,(H,23,24)(H,25,26)
InChIKeyPZAOLUUIJRKHIV-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547967
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-(oxan-3-yl)-2-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]acetic acid
CID 120548662
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129470400
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548532
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547872) is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is PZAOLUUIJRKHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO4/c17-15(18,19)10-4-9(5-11(6-10)16(20,21)22)13(24)23-12(14(25)26)8-2-1-3-27-7-8/h4-6,8,12H,1-3,7H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 399.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).