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

C23H21ClF3N3O2 — CID 167119734

IUPAC1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCCC(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H21ClF3N3O2/c1-3-14(2)21-13-18(10-11-28-21)32-17-7-4-15(5-8-17)29-22(31)30-16-6-9-20(24)19(12-16)23(25,26)27/h4-14H,3H2,1-2H3,(H2,29,30,31)
InChIKeyWDQUQZWTBIWWMM-UHFFFAOYSA-N
MW463.89 g/mol
LogP7.70
Rot. Bonds6

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

1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 167119734) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID167119734
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCCC(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H21ClF3N3O2/c1-3-14(2)21-13-18(10-11-28-21)32-17-7-4-15(5-8-17)29-22(31)30-16-6-9-20(24)19(12-16)23(25,26)27/h4-14H,3H2,1-2H3,(H2,29,30,31)
InChIKeyWDQUQZWTBIWWMM-UHFFFAOYSA-N
XLogP7.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 74538902
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]oxyphenyl]urea
CID 24997950
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(5-oxohexyl)pyridine-2-carboxamide
CID 146580274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 167119734) is 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CCC(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is WDQUQZWTBIWWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c1-3-14(2)21-13-18(10-11-28-21)32-17-7-4-15(5-8-17)29-22(31)30-16-6-9-20(24)19(12-16)23(25,26)27/h4-14H,3H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 463.89 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 167119734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).