methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C37H36F3N5O4 — CID 122601514

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36F3N5O4/c1-48-36(47)45-33(32(24-11-4-2-5-12-24)25-13-6-3-7-14-25)35(46)44-28-15-9-8-10-23(28)16-18-27-21-41-31(22-49-27)34-42-29-19-17-26(37(38,39)40)20-30(29)43-34/h2-15,17,19-20,27,31-33,41H,16,18,21-22H2,1H3,(H,42,43)(H,44,46)(H,45,47)/t27-,31+,33+/m1/s1
InChIKeyBJKDHLFCRRGBMW-MSIZFFOJSA-N
MW671.72 g/mol
LogP6.74
Rot. Bonds10

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 122601514) has the molecular formula C37H36F3N5O4 and a molecular weight of 671.72 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID122601514
Molecular FormulaC37H36F3N5O4
Molecular Weight671.72 g/mol
Exact Mass671.27
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36F3N5O4/c1-48-36(47)45-33(32(24-11-4-2-5-12-24)25-13-6-3-7-14-25)35(46)44-28-15-9-8-10-23(28)16-18-27-21-41-31(22-49-27)34-42-29-19-17-26(37(38,39)40)20-30(29)43-34/h2-15,17,19-20,27,31-33,41H,16,18,21-22H2,1H3,(H,42,43)(H,44,46)(H,45,47)/t27-,31+,33+/m1/s1
InChIKeyBJKDHLFCRRGBMW-MSIZFFOJSA-N
XLogP6.74
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 122601514) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is BJKDHLFCRRGBMW-MSIZFFOJSA-N. The full InChI is InChI=1S/C37H36F3N5O4/c1-48-36(47)45-33(32(24-11-4-2-5-12-24)25-13-6-3-7-14-25)35(46)44-28-15-9-8-10-23(28)16-18-27-21-41-31(22-49-27)34-42-29-19-17-26(37(38,39)40)20-30(29)43-34/h2-15,17,19-20,27,31-33,41H,16,18,21-22H2,1H3,(H,42,43)(H,44,46)(H,45,47)/t27-,31+,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 671.72 g/mol, XLogP of 6.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 122601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).