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

C20H23BrFN3O — CID 22430489

IUPAC1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C20H23BrFN3O/c21-17-5-3-6-18(12-17)24-20(26)23-13-15-8-10-25(11-9-15)14-16-4-1-2-7-19(16)22/h1-7,12,15H,8-11,13-14H2,(H2,23,24,26)
InChIKeyNNRMUSLLIKBBTF-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.62
Rot. Bonds5

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

1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 22430489) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID22430489
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C20H23BrFN3O/c21-17-5-3-6-18(12-17)24-20(26)23-13-15-8-10-25(11-9-15)14-16-4-1-2-7-19(16)22/h1-7,12,15H,8-11,13-14H2,(H2,23,24,26)
InChIKeyNNRMUSLLIKBBTF-UHFFFAOYSA-N
XLogP4.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea (CID 22430489) is 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea is O=C(NCC1CCN(Cc2ccccc2F)CC1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is NNRMUSLLIKBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c21-17-5-3-6-18(12-17)24-20(26)23-13-15-8-10-25(11-9-15)14-16-4-1-2-7-19(16)22/h1-7,12,15H,8-11,13-14H2,(H2,23,24,26).
What are the key properties of 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 420.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).