1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C23H17ClF3N5O2 — CID 66550618

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1
InChIInChI=1S/C23H17ClF3N5O2/c1-32-13-14(12-29-32)21-11-18(8-9-28-21)34-17-5-2-15(3-6-17)30-22(33)31-16-4-7-20(24)19(10-16)23(25,26)27/h2-13H,1H3,(H2,30,31,33)
InChIKeyPCBVYVKVFAANEI-UHFFFAOYSA-N
MW487.87 g/mol
LogP6.59
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66550618) has the molecular formula C23H17ClF3N5O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66550618
Molecular FormulaC23H17ClF3N5O2
Molecular Weight487.87 g/mol
Exact Mass487.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1
InChIInChI=1S/C23H17ClF3N5O2/c1-32-13-14(12-29-32)21-11-18(8-9-28-21)34-17-5-2-15(3-6-17)30-22(33)31-16-4-7-20(24)19(10-16)23(25,26)27/h2-13H,1H3,(H2,30,31,33)
InChIKeyPCBVYVKVFAANEI-UHFFFAOYSA-N
XLogP6.59
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66550618) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is PCBVYVKVFAANEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2/c1-32-13-14(12-29-32)21-11-18(8-9-28-21)34-17-5-2-15(3-6-17)30-22(33)31-16-4-7-20(24)19(10-16)23(25,26)27/h2-13H,1H3,(H2,30,31,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 487.87 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66550618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).