8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one

C32H30F4N4O3 — CID 167645995

IUPAC8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)N3CCC4(CC3)C(=O)CCN4c3ccccc3)cc21
InChIInChI=1S/C32H30F4N4O3/c1-2-39-26-20-21(8-13-25(26)37-29(39)31(43,32(34,35)36)22-9-11-23(33)12-10-22)28(42)38-18-15-30(16-19-38)27(41)14-17-40(30)24-6-4-3-5-7-24/h3-13,20,43H,2,14-19H2,1H3
InChIKeySRPGQLFCAXYPRD-UHFFFAOYSA-N
MW594.61 g/mol
LogP5.45
Rot. Bonds5

About 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one

8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 167645995) has the molecular formula C32H30F4N4O3 and a molecular weight of 594.61 g/mol. Its IUPAC name is 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
PubChem CID167645995
Molecular FormulaC32H30F4N4O3
Molecular Weight594.61 g/mol
Exact Mass594.23
IUPAC Name8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)N3CCC4(CC3)C(=O)CCN4c3ccccc3)cc21
InChIInChI=1S/C32H30F4N4O3/c1-2-39-26-20-21(8-13-25(26)37-29(39)31(43,32(34,35)36)22-9-11-23(33)12-10-22)28(42)38-18-15-30(16-19-38)27(41)14-17-40(30)24-6-4-3-5-7-24/h3-13,20,43H,2,14-19H2,1H3
InChIKeySRPGQLFCAXYPRD-UHFFFAOYSA-N
XLogP5.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
2-[4-[[4-Methyl-6-(piperidine-1-carbonyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73349424
(R)-1-ethyl-2-(hydroxydiphenylmethyl)-N-(2-hydroxypropyl)-1H-benzo[d]imidazole-6-carboxamide
CID 92131155
N-(2-aminoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515849
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
3-Ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxylic acid
CID 118515880
2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]-3-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 118515895
N-(1-ethyl-1,2,4-triazol-3-yl)-3-(2-fluoroethyl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515903
3-ethyl-N-(2-ethyltetrazol-5-yl)-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515910
2-[hydroxy(diphenyl)methyl]-3-(2-hydroxyethyl)-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 118515914
N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515995
2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)benzimidazole-5-carboxamide
CID 118516007

Frequently Asked Questions

What is the IUPAC name of 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one (CID 167645995) is 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one is CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)N3CCC4(CC3)C(=O)CCN4c3ccccc3)cc21.
What is the InChIKey of 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is SRPGQLFCAXYPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O3/c1-2-39-26-20-21(8-13-25(26)37-29(39)31(43,32(34,35)36)22-9-11-23(33)12-10-22)28(42)38-18-15-30(16-19-38)27(41)14-17-40(30)24-6-4-3-5-7-24/h3-13,20,43H,2,14-19H2,1H3.
What are the key properties of 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one?
8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 594.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 167645995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).