4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid

C24H26F3N3O5 — CID 11785202

IUPAC4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
SMILESCCCc1c(OCCCN(CC)C(=O)Nc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H26F3N3O5/c1-3-6-17-19(12-11-18-20(17)35-29-21(18)24(25,26)27)34-14-5-13-30(4-2)23(33)28-16-9-7-15(8-10-16)22(31)32/h7-12H,3-6,13-14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyPUOIERHKWVUCOI-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.82
Rot. Bonds10

About 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid

4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid (PubChem CID 11785202) has the molecular formula C24H26F3N3O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
PubChem CID11785202
Molecular FormulaC24H26F3N3O5
Molecular Weight493.48 g/mol
Exact Mass493.18
IUPAC Name4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
SMILESCCCc1c(OCCCN(CC)C(=O)Nc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H26F3N3O5/c1-3-6-17-19(12-11-18-20(17)35-29-21(18)24(25,26)27)34-14-5-13-30(4-2)23(33)28-16-9-7-15(8-10-16)22(31)32/h7-12H,3-6,13-14H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyPUOIERHKWVUCOI-UHFFFAOYSA-N
XLogP5.82
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid with MolForge

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Related Compounds

1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
CID 11441945
1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11234584
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
CID 10288584
1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11408326
2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
CID 11374212
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
CID 10173007
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
1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
CID 11775281
sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide
CID 159471685
2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile
CID 89343817
5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
CID 162583348

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid (CID 11785202) is 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid is CCCc1c(OCCCN(CC)C(=O)Nc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid?
The InChIKey is PUOIERHKWVUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5/c1-3-6-17-19(12-11-18-20(17)35-29-21(18)24(25,26)27)34-14-5-13-30(4-2)23(33)28-16-9-7-15(8-10-16)22(31)32/h7-12H,3-6,13-14H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid?
4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid has a molecular weight of 493.48 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 11785202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).