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

C24H31ClFN3O — CID 126711570

IUPAC1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2F)CC1
InChIInChI=1S/C24H31ClFN3O/c1-3-8-18(2)28-15-13-20(14-16-28)29(17-19-9-5-4-6-10-19)24(30)27-22-12-7-11-21(25)23(22)26/h4-7,9-12,18,20H,3,8,13-17H2,1-2H3,(H,27,30)
InChIKeyAMKMADFTFPLCSJ-UHFFFAOYSA-N
MW431.98 g/mol
LogP6.17
Rot. Bonds7

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

1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711570) has the molecular formula C24H31ClFN3O and a molecular weight of 431.98 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711570
Molecular FormulaC24H31ClFN3O
Molecular Weight431.98 g/mol
Exact Mass431.21
IUPAC Name1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2F)CC1
InChIInChI=1S/C24H31ClFN3O/c1-3-8-18(2)28-15-13-20(14-16-28)29(17-19-9-5-4-6-10-19)24(30)27-22-12-7-11-21(25)23(22)26/h4-7,9-12,18,20H,3,8,13-17H2,1-2H3,(H,27,30)
InChIKeyAMKMADFTFPLCSJ-UHFFFAOYSA-N
XLogP6.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.98
LogP ≤ 56.17
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-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711570) is 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is AMKMADFTFPLCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O/c1-3-8-18(2)28-15-13-20(14-16-28)29(17-19-9-5-4-6-10-19)24(30)27-22-12-7-11-21(25)23(22)26/h4-7,9-12,18,20H,3,8,13-17H2,1-2H3,(H,27,30).
What are the key properties of 1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(3-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 431.98 g/mol, XLogP of 6.17, 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-chloro-2-fluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).