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

C24H32FN3O — CID 126711332

IUPAC1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C24H32FN3O/c1-3-8-19(2)27-15-13-23(14-16-27)28(18-20-9-5-4-6-10-20)24(29)26-22-12-7-11-21(25)17-22/h4-7,9-12,17,19,23H,3,8,13-16,18H2,1-2H3,(H,26,29)
InChIKeyPQEXXPWNZCGFOQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.51
Rot. Bonds7

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

1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711332) has the molecular formula C24H32FN3O and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711332
Molecular FormulaC24H32FN3O
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC Name1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C24H32FN3O/c1-3-8-19(2)27-15-13-23(14-16-27)28(18-20-9-5-4-6-10-20)24(29)26-22-12-7-11-21(25)17-22/h4-7,9-12,17,19,23H,3,8,13-16,18H2,1-2H3,(H,26,29)
InChIKeyPQEXXPWNZCGFOQ-UHFFFAOYSA-N
XLogP5.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711332) is 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is PQEXXPWNZCGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O/c1-3-8-19(2)27-15-13-23(14-16-27)28(18-20-9-5-4-6-10-20)24(29)26-22-12-7-11-21(25)17-22/h4-7,9-12,17,19,23H,3,8,13-16,18H2,1-2H3,(H,26,29).
What are the key properties of 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 397.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).