1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C24H27BrF3N3O3 — CID 171091124

IUPAC1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4c3OC(C)(C)C4)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H27BrF3N3O3/c1-23(2)13-16-18(25)5-6-19(21(16)34-23)30-22(32)29-14-4-7-20(17(12-14)24(26,27)28)33-15-8-10-31(3)11-9-15/h4-7,12,15H,8-11,13H2,1-3H3,(H2,29,30,32)
InChIKeyBZVHUBURHRXIJX-UHFFFAOYSA-N
MW542.40 g/mol
LogP6.30
Rot. Bonds4

About 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091124) has the molecular formula C24H27BrF3N3O3 and a molecular weight of 542.40 g/mol. Its IUPAC name is 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID171091124
Molecular FormulaC24H27BrF3N3O3
Molecular Weight542.40 g/mol
Exact Mass541.12
IUPAC Name1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4c3OC(C)(C)C4)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H27BrF3N3O3/c1-23(2)13-16-18(25)5-6-19(21(16)34-23)30-22(32)29-14-4-7-20(17(12-14)24(26,27)28)33-15-8-10-31(3)11-9-15/h4-7,12,15H,8-11,13H2,1-3H3,(H2,29,30,32)
InChIKeyBZVHUBURHRXIJX-UHFFFAOYSA-N
XLogP6.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.40
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 171091085
1-[2-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 166090583
tert-butyl N-[7-cyclopropyl-5-[7-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]-2,3-dihydro-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090769
1-[4-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]-3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 44533356
1-[5-(4-amino-1-cyclopropylpyrazolo[4,3-c]pyridin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 171090759
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 2810421
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43680385
1-[4-[4-amino-2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 165404119
N-methyl-5-[4-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]-3H-isoindole-1-carboxamide
CID 158870062
1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
CID 118064211
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
CID 100784086

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171091124) is 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4c3OC(C)(C)C4)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BZVHUBURHRXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF3N3O3/c1-23(2)13-16-18(25)5-6-19(21(16)34-23)30-22(32)29-14-4-7-20(17(12-14)24(26,27)28)33-15-8-10-31(3)11-9-15/h4-7,12,15H,8-11,13H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.40 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).