1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea

C22H15ClF4N6O2 — CID 127046650

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1ncnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C22H15ClF4N6O2/c1-33-20(29-11-30-33)18-10-14(6-7-28-18)35-19-5-3-13(9-17(19)24)32-21(34)31-12-2-4-16(23)15(8-12)22(25,26)27/h2-11H,1H3,(H2,31,32,34)
InChIKeyCVYLLAAKOCBKFR-UHFFFAOYSA-N
MW506.85 g/mol
LogP6.12
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 127046650) has the molecular formula C22H15ClF4N6O2 and a molecular weight of 506.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID127046650
Molecular FormulaC22H15ClF4N6O2
Molecular Weight506.85 g/mol
Exact Mass506.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1ncnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C22H15ClF4N6O2/c1-33-20(29-11-30-33)18-10-14(6-7-28-18)35-19-5-3-13(9-17(19)24)32-21(34)31-12-2-4-16(23)15(8-12)22(25,26)27/h2-11H,1H3,(H2,31,32,34)
InChIKeyCVYLLAAKOCBKFR-UHFFFAOYSA-N
XLogP6.12
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (CID 127046650) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1ncnc1-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-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is CVYLLAAKOCBKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O2/c1-33-20(29-11-30-33)18-10-14(6-7-28-18)35-19-5-3-13(9-17(19)24)32-21(34)31-12-2-4-16(23)15(8-12)22(25,26)27/h2-11H,1H3,(H2,31,32,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 506.85 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 127046650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).