1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea

C26H25F4N7O2 — CID 127045717

IUPAC1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C26H25F4N7O2/c1-36(2)12-5-13-37-16-32-35-24(37)22-15-18(10-11-31-22)39-23-9-8-17(14-20(23)27)33-25(38)34-21-7-4-3-6-19(21)26(28,29)30/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H2,33,34,38)
InChIKeyUOPVWDXUOFKABY-UHFFFAOYSA-N
MW543.53 g/mol
LogP5.89
Rot. Bonds9

About 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 127045717) has the molecular formula C26H25F4N7O2 and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID127045717
Molecular FormulaC26H25F4N7O2
Molecular Weight543.53 g/mol
Exact Mass543.20
IUPAC Name1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C26H25F4N7O2/c1-36(2)12-5-13-37-16-32-35-24(37)22-15-18(10-11-31-22)39-23-9-8-17(14-20(23)27)33-25(38)34-21-7-4-3-6-19(21)26(28,29)30/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H2,33,34,38)
InChIKeyUOPVWDXUOFKABY-UHFFFAOYSA-N
XLogP5.89
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 127045717) is 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is CN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)ccn1.
What is the InChIKey of 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is UOPVWDXUOFKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O2/c1-36(2)12-5-13-37-16-32-35-24(37)22-15-18(10-11-31-22)39-23-9-8-17(14-20(23)27)33-25(38)34-21-7-4-3-6-19(21)26(28,29)30/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H2,33,34,38).
What are the key properties of 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 543.53 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 127045717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).