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

C25H22ClF4N7O2 — CID 127045662

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C25H22ClF4N7O2/c1-36(2)9-10-37-14-32-35-23(37)21-13-17(7-8-31-21)39-22-6-4-16(12-20(22)27)34-24(38)33-15-3-5-19(26)18(11-15)25(28,29)30/h3-8,11-14H,9-10H2,1-2H3,(H2,33,34,38)
InChIKeyVTDRAZNZQIPCGN-UHFFFAOYSA-N
MW563.94 g/mol
LogP6.15
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127045662) has the molecular formula C25H22ClF4N7O2 and a molecular weight of 563.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID127045662
Molecular FormulaC25H22ClF4N7O2
Molecular Weight563.94 g/mol
Exact Mass563.15
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C25H22ClF4N7O2/c1-36(2)9-10-37-14-32-35-23(37)21-13-17(7-8-31-21)39-22-6-4-16(12-20(22)27)34-24(38)33-15-3-5-19(26)18(11-15)25(28,29)30/h3-8,11-14H,9-10H2,1-2H3,(H2,33,34,38)
InChIKeyVTDRAZNZQIPCGN-UHFFFAOYSA-N
XLogP6.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.94
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127045662) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is VTDRAZNZQIPCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7O2/c1-36(2)9-10-37-14-32-35-23(37)21-13-17(7-8-31-21)39-22-6-4-16(12-20(22)27)34-24(38)33-15-3-5-19(26)18(11-15)25(28,29)30/h3-8,11-14H,9-10H2,1-2H3,(H2,33,34,38).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 563.94 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127045662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).