4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile

C28H27F3N4O — CID 68288672

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NC=C(N4)C(F)(F)F)C5CCC5
InChIInChI=1S/C28H27F3N4O/c1-17-13-23(21-3-2-4-21)24(26-33-16-25(34-26)28(29,30)31)14-22(17)27(36)35-11-9-20(10-12-35)19-7-5-18(15-32)6-8-19/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3,(H,33,34)
InChIKeyGXSTYTDMNRSYHN-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.90
Rot. Bonds4

About 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 68288672) has the molecular formula C28H27F3N4O and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID68288672
Molecular FormulaC28H27F3N4O
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NC=C(N4)C(F)(F)F)C5CCC5
InChIInChI=1S/C28H27F3N4O/c1-17-13-23(21-3-2-4-21)24(26-33-16-25(34-26)28(29,30)31)14-22(17)27(36)35-11-9-20(10-12-35)19-7-5-18(15-32)6-8-19/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3,(H,33,34)
InChIKeyGXSTYTDMNRSYHN-UHFFFAOYSA-N
XLogP5.90
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity820

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-(3H-imidazo[4,5-b]pyridin-6-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11625929
4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)piperidine-4-carboxamide
CID 16049824
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione
CID 155140207
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
CID 155140505
N-[4-(4-Chlorophenyl)-1h-Imidazol-2-Yl]-2-(Difluoromethyl)-5-{[(2-Methylpropanoyl)amino]methyl}benzamide
CID 118987004
4-[4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]-N,N-dimethylbenzamide
CID 3235310
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)benzamide
CID 11742693

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile (CID 68288672) is 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile is CC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NC=C(N4)C(F)(F)F)C5CCC5.
What is the InChIKey of 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is GXSTYTDMNRSYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O/c1-17-13-23(21-3-2-4-21)24(26-33-16-25(34-26)28(29,30)31)14-22(17)27(36)35-11-9-20(10-12-35)19-7-5-18(15-32)6-8-19/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3,(H,33,34).
What are the key properties of 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 492.50 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-2-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 68288672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).