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

C24H19ClF3N5O2 — CID 118449767

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1c(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1
InChIInChI=1S/C24H19ClF3N5O2/c1-14-21(9-10-29-22(14)15-12-30-33(2)13-15)35-18-6-3-16(4-7-18)31-23(34)32-17-5-8-20(25)19(11-17)24(26,27)28/h3-13H,1-2H3,(H2,31,32,34)
InChIKeyQMTYMFAGVZGZBJ-UHFFFAOYSA-N
MW501.90 g/mol
LogP6.90
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 118449767) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID118449767
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1c(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1
InChIInChI=1S/C24H19ClF3N5O2/c1-14-21(9-10-29-22(14)15-12-30-33(2)13-15)35-18-6-3-16(4-7-18)31-23(34)32-17-5-8-20(25)19(11-17)24(26,27)28/h3-13H,1-2H3,(H2,31,32,34)
InChIKeyQMTYMFAGVZGZBJ-UHFFFAOYSA-N
XLogP6.90
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 56.90
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-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 118449767) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cc1c(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is QMTYMFAGVZGZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c1-14-21(9-10-29-22(14)15-12-30-33(2)13-15)35-18-6-3-16(4-7-18)31-23(34)32-17-5-8-20(25)19(11-17)24(26,27)28/h3-13H,1-2H3,(H2,31,32,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 501.90 g/mol, XLogP of 6.90, 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-[[3-methyl-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 118449767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).