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

C23H23F3N2O5 — CID 10288584

IUPAC3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
SMILESCCCc1c(OCCCN(C)C(=O)c2cccc(C(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H23F3N2O5/c1-3-6-16-18(10-9-17-19(16)33-27-20(17)23(24,25)26)32-12-5-11-28(2)21(29)14-7-4-8-15(13-14)22(30)31/h4,7-10,13H,3,5-6,11-12H2,1-2H3,(H,30,31)
InChIKeyPSSVMPULZFLBLS-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.04
Rot. Bonds9

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

3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid (PubChem CID 10288584) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
PubChem CID10288584
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
SMILESCCCc1c(OCCCN(C)C(=O)c2cccc(C(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H23F3N2O5/c1-3-6-16-18(10-9-17-19(16)33-27-20(17)23(24,25)26)32-12-5-11-28(2)21(29)14-7-4-8-15(13-14)22(30)31/h4,7-10,13H,3,5-6,11-12H2,1-2H3,(H,30,31)
InChIKeyPSSVMPULZFLBLS-UHFFFAOYSA-N
XLogP5.04
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.04
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
2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
CID 11374212
1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
CID 11775281
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
CID 11441945
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
CID 10173007
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
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
4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 89343816
2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
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-[4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butoxy]indol-1-yl]acetic acid
CID 11214000

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid (CID 10288584) is 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid is CCCc1c(OCCCN(C)C(=O)c2cccc(C(=O)O)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid?
The InChIKey is PSSVMPULZFLBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-3-6-16-18(10-9-17-19(16)33-27-20(17)23(24,25)26)32-12-5-11-28(2)21(29)14-7-4-8-15(13-14)22(30)31/h4,7-10,13H,3,5-6,11-12H2,1-2H3,(H,30,31).
What are the key properties of 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid?
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid has a molecular weight of 464.44 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10288584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).