3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea

C28H31BrFN3O — CID 3008332

IUPAC3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESO=C(Nc1ccc(Br)cc1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H31BrFN3O/c29-24-9-13-26(14-10-24)31-28(34)33(27-5-2-1-3-6-27)18-4-17-32-19-15-23(16-20-32)21-22-7-11-25(30)12-8-22/h1-3,5-14,23H,4,15-21H2,(H,31,34)
InChIKeyMAYRBVRNRCTUBN-UHFFFAOYSA-N
MW524.48 g/mol
LogP6.97
Rot. Bonds8

About 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea

3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea (PubChem CID 3008332) has the molecular formula C28H31BrFN3O and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
PubChem CID3008332
Molecular FormulaC28H31BrFN3O
Molecular Weight524.48 g/mol
Exact Mass523.16
IUPAC Name3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea
SMILESO=C(Nc1ccc(Br)cc1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H31BrFN3O/c29-24-9-13-26(14-10-24)31-28(34)33(27-5-2-1-3-6-27)18-4-17-32-19-15-23(16-20-32)21-22-7-11-25(30)12-8-22/h1-3,5-14,23H,4,15-21H2,(H,31,34)
InChIKeyMAYRBVRNRCTUBN-UHFFFAOYSA-N
XLogP6.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 3713930
1-(2-Bromophenyl)-3-{2-[ethyl(3-fluoro-4-methylphenyl)amino]ethyl}urea
CID 24768241
N-(4-bromophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 4508010
1-[Bis(4-iodophenyl)methyl]-3-(4-bromophenyl)urea
CID 11498260
1-{2-[Benzyl(3-methylphenyl)amino]ethyl}-3-(2-bromophenyl)urea
CID 24768234
N-(1-benzyl-4-piperidinyl)-N'-(4-fluorophenyl)urea
CID 6465310
N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea
CID 6471104
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-phenyl}-3-phenyl-urea
CID 11112528
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-o-tolyl-urea
CID 11154845
1-(4-Bromo-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11179592
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(5-fluoro-2-methyl-phenyl)-urea
CID 11259591
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-fluoro-phenyl)-urea
CID 11316656

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The IUPAC name of 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea (CID 3008332) is 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The canonical SMILES for 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea is O=C(Nc1ccc(Br)cc1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
The InChIKey is MAYRBVRNRCTUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN3O/c29-24-9-13-26(14-10-24)31-28(34)33(27-5-2-1-3-6-27)18-4-17-32-19-15-23(16-20-32)21-22-7-11-25(30)12-8-22/h1-3,5-14,23H,4,15-21H2,(H,31,34).
What are the key properties of 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea?
3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea has a molecular weight of 524.48 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea is sourced from PubChem (CID 3008332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).