[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide

C31H27F9N4O — CID 11679038

IUPAC[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(NC#N)=N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H27F9N4O/c1-16(2)18-5-8-26(45-4)25(12-18)24-7-6-21(29(32,33)34)11-20(24)14-44-17(3)27(43-28(44)42-15-41)19-9-22(30(35,36)37)13-23(10-19)31(38,39)40/h5-13,16-17,27H,14H2,1-4H3,(H,42,43)/t17-,27-/m0/s1
InChIKeyNAPZEJVRFSOLMN-SOKVYYICSA-N
MW642.57 g/mol
LogP8.91
Rot. Bonds6

About [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide

[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide (PubChem CID 11679038) has the molecular formula C31H27F9N4O and a molecular weight of 642.57 g/mol. Its IUPAC name is [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide
PubChem CID11679038
Molecular FormulaC31H27F9N4O
Molecular Weight642.57 g/mol
Exact Mass642.20
IUPAC Name[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(NC#N)=N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H27F9N4O/c1-16(2)18-5-8-26(45-4)25(12-18)24-7-6-21(29(32,33)34)11-20(24)14-44-17(3)27(43-28(44)42-15-41)19-9-22(30(35,36)37)13-23(10-19)31(38,39)40/h5-13,16-17,27H,14H2,1-4H3,(H,42,43)/t17-,27-/m0/s1
InChIKeyNAPZEJVRFSOLMN-SOKVYYICSA-N
XLogP8.91
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide?
The IUPAC name of [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide (CID 11679038) is [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide.
What is the SMILES notation for [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide?
The canonical SMILES for [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(NC#N)=N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide?
The InChIKey is NAPZEJVRFSOLMN-SOKVYYICSA-N. The full InChI is InChI=1S/C31H27F9N4O/c1-16(2)18-5-8-26(45-4)25(12-18)24-7-6-21(29(32,33)34)11-20(24)14-44-17(3)27(43-28(44)42-15-41)19-9-22(30(35,36)37)13-23(10-19)31(38,39)40/h5-13,16-17,27H,14H2,1-4H3,(H,42,43)/t17-,27-/m0/s1.
What are the key properties of [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide?
[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide has a molecular weight of 642.57 g/mol, XLogP of 8.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4,5-dihydroimidazol-2-yl]cyanamide is sourced from PubChem (CID 11679038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).