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

C25H23F4N7O2 — CID 127045664

IUPAC1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C25H23F4N7O2/c1-35(2)11-12-36-15-31-34-23(36)21-14-17(9-10-30-21)38-22-8-7-16(13-19(22)26)32-24(37)33-20-6-4-3-5-18(20)25(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyHKUQJAIQSKEPRK-UHFFFAOYSA-N
MW529.50 g/mol
LogP5.50
Rot. Bonds8

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

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 127045664) has the molecular formula C25H23F4N7O2 and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID127045664
Molecular FormulaC25H23F4N7O2
Molecular Weight529.50 g/mol
Exact Mass529.18
IUPAC Name1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C25H23F4N7O2/c1-35(2)11-12-36-15-31-34-23(36)21-14-17(9-10-30-21)38-22-8-7-16(13-19(22)26)32-24(37)33-20-6-4-3-5-18(20)25(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyHKUQJAIQSKEPRK-UHFFFAOYSA-N
XLogP5.50
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.50
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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 127045664) is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)ccn1.
What is the InChIKey of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is HKUQJAIQSKEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O2/c1-35(2)11-12-36-15-31-34-23(36)21-14-17(9-10-30-21)38-22-8-7-16(13-19(22)26)32-24(37)33-20-6-4-3-5-18(20)25(27,28)29/h3-10,13-15H,11-12H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 529.50 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 127045664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).