benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H25F3N4O5S — CID 14891886

IUPACbenzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(C(F)(F)F)cc4[nH]3)C2SC1
InChIInChI=1S/C31H25F3N4O5S/c1-17(39)42-15-20-16-44-28-24(37-30-35-22-13-12-21(31(32,33)34)14-23(22)36-30)27(40)38(28)25(20)29(41)43-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24,26,28H,15-16H2,1H3,(H2,35,36,37)/t24-,28?/m1/s1
InChIKeyJKJMTAOPHUTCNX-RIBGEGAISA-N
MW622.63 g/mol
LogP5.43
Rot. Bonds8

About benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14891886) has the molecular formula C31H25F3N4O5S and a molecular weight of 622.63 g/mol. Its IUPAC name is benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14891886
Molecular FormulaC31H25F3N4O5S
Molecular Weight622.63 g/mol
Exact Mass622.15
IUPAC Namebenzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(C(F)(F)F)cc4[nH]3)C2SC1
InChIInChI=1S/C31H25F3N4O5S/c1-17(39)42-15-20-16-44-28-24(37-30-35-22-13-12-21(31(32,33)34)14-23(22)36-30)27(40)38(28)25(20)29(41)43-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24,26,28H,15-16H2,1H3,(H2,35,36,37)/t24-,28?/m1/s1
InChIKeyJKJMTAOPHUTCNX-RIBGEGAISA-N
XLogP5.43
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14891886) is benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(C(F)(F)F)cc4[nH]3)C2SC1.
What is the InChIKey of benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JKJMTAOPHUTCNX-RIBGEGAISA-N. The full InChI is InChI=1S/C31H25F3N4O5S/c1-17(39)42-15-20-16-44-28-24(37-30-35-22-13-12-21(31(32,33)34)14-23(22)36-30)27(40)38(28)25(20)29(41)43-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24,26,28H,15-16H2,1H3,(H2,35,36,37)/t24-,28?/m1/s1.
What are the key properties of benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 622.63 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (7R)-3-(acetyloxymethyl)-8-oxo-7-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14891886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).