2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid

C18H21F3N2O5 — CID 10173007

IUPAC2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
SMILESCCCc1c(OCCCC(=O)N(C)CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H21F3N2O5/c1-3-5-11-13(27-9-4-6-14(24)23(2)10-15(25)26)8-7-12-16(11)28-22-17(12)18(19,20)21/h7-8H,3-6,9-10H2,1-2H3,(H,25,26)
InChIKeyRIIVUUBHHHARDS-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.50
Rot. Bonds9

About 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid

2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid (PubChem CID 10173007) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
PubChem CID10173007
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
SMILESCCCc1c(OCCCC(=O)N(C)CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H21F3N2O5/c1-3-5-11-13(27-9-4-6-14(24)23(2)10-15(25)26)8-7-12-16(11)28-22-17(12)18(19,20)21/h7-8H,3-6,9-10H2,1-2H3,(H,25,26)
InChIKeyRIIVUUBHHHARDS-UHFFFAOYSA-N
XLogP3.50
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11234584
sodium;hydride;4-[[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]methyl]benzoic acid;4-[[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
CID 159926599
2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
CID 11374212
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
CID 10288584
ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate
CID 10288260
1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
CID 11775281
2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
CID 11441945
2-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
CID 11214000
4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
CID 11785202
1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11408326
2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid
CID 91460355

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid (CID 10173007) is 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid is CCCc1c(OCCCC(=O)N(C)CC(=O)O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid?
The InChIKey is RIIVUUBHHHARDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-3-5-11-13(27-9-4-6-14(24)23(2)10-15(25)26)8-7-12-16(11)28-22-17(12)18(19,20)21/h7-8H,3-6,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid?
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid has a molecular weight of 402.37 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid is sourced from PubChem (CID 10173007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).