1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H34FN3O — CID 126711638

IUPAC1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2F)CC1
InChIInChI=1S/C25H34FN3O/c1-4-8-20(3)28-15-13-22(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-19(2)17-23(24)26/h5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3,(H,27,30)
InChIKeyXCWRGQZORHLKGO-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.82
Rot. Bonds7

About 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711638) has the molecular formula C25H34FN3O and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711638
Molecular FormulaC25H34FN3O
Molecular Weight411.57 g/mol
Exact Mass411.27
IUPAC Name1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2F)CC1
InChIInChI=1S/C25H34FN3O/c1-4-8-20(3)28-15-13-22(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-19(2)17-23(24)26/h5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3,(H,27,30)
InChIKeyXCWRGQZORHLKGO-UHFFFAOYSA-N
XLogP5.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate
CID 145278452
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711390
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
1-benzyl-1-cyclopropyl-3-(2-fluoro-5-methylphenyl)urea
CID 86987326
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
CID 126711311
1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711312

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711638) is 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2F)CC1.
What is the InChIKey of 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is XCWRGQZORHLKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O/c1-4-8-20(3)28-15-13-22(14-16-28)29(18-21-9-6-5-7-10-21)25(30)27-24-12-11-19(2)17-23(24)26/h5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3,(H,27,30).
What are the key properties of 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 411.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).