1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea

C29H30F3N5O2 — CID 91564241

IUPAC1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccco3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H30F3N5O2/c1-20-9-10-22(16-24(20)29(30,31)32)27(25-17-33-19-34-25)36-13-11-23(12-14-36)37(18-21-6-3-2-4-7-21)28(38)35-26-8-5-15-39-26/h2-10,15-17,19,23,27H,11-14,18H2,1H3,(H,33,34)(H,35,38)
InChIKeyXBRZNNYPLIQNHI-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.62
Rot. Bonds7

About 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea

1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea (PubChem CID 91564241) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea
PubChem CID91564241
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC Name1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccco3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H30F3N5O2/c1-20-9-10-22(16-24(20)29(30,31)32)27(25-17-33-19-34-25)36-13-11-23(12-14-36)37(18-21-6-3-2-4-7-21)28(38)35-26-8-5-15-39-26/h2-10,15-17,19,23,27H,11-14,18H2,1H3,(H,33,34)(H,35,38)
InChIKeyXBRZNNYPLIQNHI-UHFFFAOYSA-N
XLogP6.62
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea
CID 90872210
1-[(4-cyanophenyl)methyl]-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylurea
CID 90976312
1-[1-[1H-imidazol-2-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenyl-1-[(4-phenylphenyl)methyl]urea
CID 91062814
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
1-benzyl-1-ethyl-3-(furan-2-yl)urea
CID 108868477
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea (CID 91564241) is 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea is Cc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccco3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is XBRZNNYPLIQNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-20-9-10-22(16-24(20)29(30,31)32)27(25-17-33-19-34-25)36-13-11-23(12-14-36)37(18-21-6-3-2-4-7-21)28(38)35-26-8-5-15-39-26/h2-10,15-17,19,23,27H,11-14,18H2,1H3,(H,33,34)(H,35,38).
What are the key properties of 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea?
1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 537.59 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(furan-2-yl)-1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 91564241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).