methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate

C23H25F3N4O5 — CID 11294862

IUPACmethyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H25F3N4O5/c1-4-6-15-17(9-8-16-19(15)35-29-20(16)23(24,25)26)34-12-5-11-30(2)22(32)28-18-10-7-14(13-27-18)21(31)33-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,27,28,32)
InChIKeyUZVIKVHQEVKBKT-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.91
Rot. Bonds9

About methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate

methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate (PubChem CID 11294862) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate
PubChem CID11294862
Molecular FormulaC23H25F3N4O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Namemethyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate
SMILESCCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H25F3N4O5/c1-4-6-15-17(9-8-16-19(15)35-29-20(16)23(24,25)26)34-12-5-11-30(2)22(32)28-18-10-7-14(13-27-18)21(31)33-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,27,28,32)
InChIKeyUZVIKVHQEVKBKT-UHFFFAOYSA-N
XLogP4.91
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate (CID 11294862) is methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate is CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate?
The InChIKey is UZVIKVHQEVKBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c1-4-6-15-17(9-8-16-19(15)35-29-20(16)23(24,25)26)34-12-5-11-30(2)22(32)28-18-10-7-14(13-27-18)21(31)33-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,27,28,32).
What are the key properties of methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate?
methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate has a molecular weight of 494.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11294862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).