1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

C22H27BrFN3O — CID 46884510

IUPAC1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(Br)cc2)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27BrFN3O/c1-2-26-13-11-21(12-14-26)27(16-18-3-7-19(23)8-4-18)22(28)25-15-17-5-9-20(24)10-6-17/h3-10,21H,2,11-16H2,1H3,(H,25,28)
InChIKeyXOVGHKMTNDYUQV-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.78
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 46884510) has the molecular formula C22H27BrFN3O and a molecular weight of 448.38 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID46884510
Molecular FormulaC22H27BrFN3O
Molecular Weight448.38 g/mol
Exact Mass447.13
IUPAC Name1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(Br)cc2)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27BrFN3O/c1-2-26-13-11-21(12-14-26)27(16-18-3-7-19(23)8-4-18)22(28)25-15-17-5-9-20(24)10-6-17/h3-10,21H,2,11-16H2,1H3,(H,25,28)
InChIKeyXOVGHKMTNDYUQV-UHFFFAOYSA-N
XLogP4.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea (CID 46884510) is 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea is CCN1CCC(N(Cc2ccc(Br)cc2)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is XOVGHKMTNDYUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3O/c1-2-26-13-11-21(12-14-26)27(16-18-3-7-19(23)8-4-18)22(28)25-15-17-5-9-20(24)10-6-17/h3-10,21H,2,11-16H2,1H3,(H,25,28).
What are the key properties of 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 448.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 46884510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).