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

C31H29F4N5O3 — CID 164940329

IUPAC8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)cc21
InChIInChI=1S/C31H29F4N5O3/c1-2-39-25-18-20(8-13-24(25)37-27(39)30(43,31(33,34)35)21-9-11-22(32)12-10-21)26(41)38-16-14-29(15-17-38)28(42)36-19-40(29)23-6-4-3-5-7-23/h3-13,18,43H,2,14-17,19H2,1H3,(H,36,42)
InChIKeyZZIFVNKOHMTSOO-UHFFFAOYSA-N
MW595.60 g/mol
LogP4.56
Rot. Bonds5

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

8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 164940329) has the molecular formula C31H29F4N5O3 and a molecular weight of 595.60 g/mol. Its IUPAC name is 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[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-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID164940329
Molecular FormulaC31H29F4N5O3
Molecular Weight595.60 g/mol
Exact Mass595.22
IUPAC Name8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)cc21
InChIInChI=1S/C31H29F4N5O3/c1-2-39-25-18-20(8-13-24(25)37-27(39)30(43,31(33,34)35)21-9-11-22(32)12-10-21)26(41)38-16-14-29(15-17-38)28(42)36-19-40(29)23-6-4-3-5-7-23/h3-13,18,43H,2,14-17,19H2,1H3,(H,36,42)
InChIKeyZZIFVNKOHMTSOO-UHFFFAOYSA-N
XLogP4.56
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-1,3,8-triazaspiro[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-1,3,8-triazaspiro[4.5]decan-4-one (CID 164940329) is 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[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-1,3,8-triazaspiro[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-1,3,8-triazaspiro[4.5]decan-4-one is CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)cc21.
What is the InChIKey of 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZZIFVNKOHMTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O3/c1-2-39-25-18-20(8-13-24(25)37-27(39)30(43,31(33,34)35)21-9-11-22(32)12-10-21)26(41)38-16-14-29(15-17-38)28(42)36-19-40(29)23-6-4-3-5-7-23/h3-13,18,43H,2,14-17,19H2,1H3,(H,36,42).
What are the key properties of 8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 595.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 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-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 164940329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).