1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea

C27H25F4N3O4 — CID 123622116

IUPAC1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3ccnc(CCCC(=O)C4CC4)c3)c(F)c2)cc1OC(F)(F)F
InChIInChI=1S/C27H25F4N3O4/c1-16-5-8-20(15-25(16)38-27(29,30)31)34-26(36)33-19-9-10-24(22(28)14-19)37-21-11-12-32-18(13-21)3-2-4-23(35)17-6-7-17/h5,8-15,17H,2-4,6-7H2,1H3,(H2,33,34,36)
InChIKeyDCTKPJSBUACTMQ-UHFFFAOYSA-N
MW531.51 g/mol
LogP7.17
Rot. Bonds10

About 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea

1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea (PubChem CID 123622116) has the molecular formula C27H25F4N3O4 and a molecular weight of 531.51 g/mol. Its IUPAC name is 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea
PubChem CID123622116
Molecular FormulaC27H25F4N3O4
Molecular Weight531.51 g/mol
Exact Mass531.18
IUPAC Name1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3ccnc(CCCC(=O)C4CC4)c3)c(F)c2)cc1OC(F)(F)F
InChIInChI=1S/C27H25F4N3O4/c1-16-5-8-20(15-25(16)38-27(29,30)31)34-26(36)33-19-9-10-24(22(28)14-19)37-21-11-12-32-18(13-21)3-2-4-23(35)17-6-7-17/h5,8-15,17H,2-4,6-7H2,1H3,(H2,33,34,36)
InChIKeyDCTKPJSBUACTMQ-UHFFFAOYSA-N
XLogP7.17
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[5-(1,1-difluoroethyl)-3-pyridinyl]urea
CID 123702029
1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]phenyl]-3-[4-(1,1-difluoroethyl)-2-pyridinyl]urea
CID 123402252
1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea
CID 123960233
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 118233511
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[2-fluoro-4-[4-oxo-7-[2-(trifluoromethyl)-4-pyridinyl]heptyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123644141
1-[3-[6-(4-cyclopropyl-4-oxobutyl)pyrimidin-4-yl]oxy-5-fluorophenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 134409016
N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123174227
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127046168

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea (CID 123622116) is 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(CCCC(=O)C4CC4)c3)c(F)c2)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea?
The InChIKey is DCTKPJSBUACTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O4/c1-16-5-8-20(15-25(16)38-27(29,30)31)34-26(36)33-19-9-10-24(22(28)14-19)37-21-11-12-32-18(13-21)3-2-4-23(35)17-6-7-17/h5,8-15,17H,2-4,6-7H2,1H3,(H2,33,34,36).
What are the key properties of 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea?
1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea has a molecular weight of 531.51 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-cyclopropyl-4-oxobutyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[4-methyl-3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 123622116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).