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

C27H27F4N7O2 — CID 127047818

IUPAC1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C27H27F4N7O2/c1-3-37(4-2)12-13-38-17-33-36-25(38)23-16-21(10-11-32-23)40-24-9-8-20(15-22(24)28)35-26(39)34-19-7-5-6-18(14-19)27(29,30)31/h5-11,14-17H,3-4,12-13H2,1-2H3,(H2,34,35,39)
InChIKeyXNFKLCAYHHACLE-UHFFFAOYSA-N
MW557.55 g/mol
LogP6.28
Rot. Bonds10

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

1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 127047818) has the molecular formula C27H27F4N7O2 and a molecular weight of 557.55 g/mol. Its IUPAC name is 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID127047818
Molecular FormulaC27H27F4N7O2
Molecular Weight557.55 g/mol
Exact Mass557.22
IUPAC Name1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C27H27F4N7O2/c1-3-37(4-2)12-13-38-17-33-36-25(38)23-16-21(10-11-32-23)40-24-9-8-20(15-22(24)28)35-26(39)34-19-7-5-6-18(14-19)27(29,30)31/h5-11,14-17H,3-4,12-13H2,1-2H3,(H2,34,35,39)
InChIKeyXNFKLCAYHHACLE-UHFFFAOYSA-N
XLogP6.28
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 56.28
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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 127047818) is 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1.
What is the InChIKey of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XNFKLCAYHHACLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O2/c1-3-37(4-2)12-13-38-17-33-36-25(38)23-16-21(10-11-32-23)40-24-9-8-20(15-22(24)28)35-26(39)34-19-7-5-6-18(14-19)27(29,30)31/h5-11,14-17H,3-4,12-13H2,1-2H3,(H2,34,35,39).
What are the key properties of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 557.55 g/mol, XLogP of 6.28, 10 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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 127047818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).