1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea

C21H25ClFN3O2 — CID 46883819

IUPAC1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea
SMILESO=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C21H25ClFN3O2/c22-17-3-7-19(8-4-17)26(20-9-11-25(12-10-20)13-14-27)21(28)24-15-16-1-5-18(23)6-2-16/h1-8,20,27H,9-15H2,(H,24,28)
InChIKeyOZXHZHSFZLIIAV-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.65
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea

1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea (PubChem CID 46883819) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea
PubChem CID46883819
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea
SMILESO=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C21H25ClFN3O2/c22-17-3-7-19(8-4-17)26(20-9-11-25(12-10-20)13-14-27)21(28)24-15-16-1-5-18(23)6-2-16/h1-8,20,27H,9-15H2,(H,24,28)
InChIKeyOZXHZHSFZLIIAV-UHFFFAOYSA-N
XLogP3.65
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea (CID 46883819) is 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea is O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(CCO)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
The InChIKey is OZXHZHSFZLIIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c22-17-3-7-19(8-4-17)26(20-9-11-25(12-10-20)13-14-27)21(28)24-15-16-1-5-18(23)6-2-16/h1-8,20,27H,9-15H2,(H,24,28).
What are the key properties of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea has a molecular weight of 405.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea is sourced from PubChem (CID 46883819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).