1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea

C33H38F3N5O — CID 70030512

IUPAC1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea
SMILESCNC(=O)N(Cc1ccccc1)C1CCN(CC2=C(C)N(Cc3ccccc3)C(c3ccc(C(F)(F)F)cc3)N2)CC1
InChIInChI=1S/C33H38F3N5O/c1-24-30(23-39-19-17-29(18-20-39)41(32(42)37-2)22-26-11-7-4-8-12-26)38-31(40(24)21-25-9-5-3-6-10-25)27-13-15-28(16-14-27)33(34,35)36/h3-16,29,31,38H,17-23H2,1-2H3,(H,37,42)
InChIKeyKISXRBWDFRFOOK-UHFFFAOYSA-N
MW577.70 g/mol
LogP6.35
Rot. Bonds8

About 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea

1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea (PubChem CID 70030512) has the molecular formula C33H38F3N5O and a molecular weight of 577.70 g/mol. Its IUPAC name is 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea
PubChem CID70030512
Molecular FormulaC33H38F3N5O
Molecular Weight577.70 g/mol
Exact Mass577.30
IUPAC Name1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea
SMILESCNC(=O)N(Cc1ccccc1)C1CCN(CC2=C(C)N(Cc3ccccc3)C(c3ccc(C(F)(F)F)cc3)N2)CC1
InChIInChI=1S/C33H38F3N5O/c1-24-30(23-39-19-17-29(18-20-39)41(32(42)37-2)22-26-11-7-4-8-12-26)38-31(40(24)21-25-9-5-3-6-10-25)27-13-15-28(16-14-27)33(34,35)36/h3-16,29,31,38H,17-23H2,1-2H3,(H,37,42)
InChIKeyKISXRBWDFRFOOK-UHFFFAOYSA-N
XLogP6.35
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea with MolForge

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Related Compounds

3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-(pyridin-4-ylmethyl)urea
CID 142173126
1-benzyl-1-(1-benzylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 126711712
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea
CID 10297483
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea
CID 59059109
1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea
CID 142173080
1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea
CID 10303397
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea
CID 126711674
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-benzyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100657
3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 10293998

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea?
The IUPAC name of 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea (CID 70030512) is 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea?
The canonical SMILES for 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea is CNC(=O)N(Cc1ccccc1)C1CCN(CC2=C(C)N(Cc3ccccc3)C(c3ccc(C(F)(F)F)cc3)N2)CC1.
What is the InChIKey of 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea?
The InChIKey is KISXRBWDFRFOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O/c1-24-30(23-39-19-17-29(18-20-39)41(32(42)37-2)22-26-11-7-4-8-12-26)38-31(40(24)21-25-9-5-3-6-10-25)27-13-15-28(16-14-27)33(34,35)36/h3-16,29,31,38H,17-23H2,1-2H3,(H,37,42).
What are the key properties of 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea?
1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea has a molecular weight of 577.70 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[[3-benzyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroimidazol-5-yl]methyl]piperidin-4-yl]-3-methylurea is sourced from PubChem (CID 70030512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).