N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide

C29H35F3N4O3 — CID 118310739

IUPACN-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)C4CC4)ccc32)CC(C)(C)C1
InChIInChI=1S/C29H35F3N4O3/c1-18-13-21(16-28(2,3)15-18)36-25-12-11-23(38-17-26(37)35(4)20-7-8-20)14-24(25)34-27(36)33-19-5-9-22(10-6-19)39-29(30,31)32/h5-6,9-12,14,18,20-21H,7-8,13,15-17H2,1-4H3,(H,33,34)/t18-,21+/m1/s1
InChIKeyUBFQEDJLQZEZMB-NQIIRXRSSA-N
MW544.62 g/mol
LogP7.07
Rot. Bonds8

About N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide

N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (PubChem CID 118310739) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
PubChem CID118310739
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC NameN-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)C4CC4)ccc32)CC(C)(C)C1
InChIInChI=1S/C29H35F3N4O3/c1-18-13-21(16-28(2,3)15-18)36-25-12-11-23(38-17-26(37)35(4)20-7-8-20)14-24(25)34-27(36)33-19-5-9-22(10-6-19)39-29(30,31)32/h5-6,9-12,14,18,20-21H,7-8,13,15-17H2,1-4H3,(H,33,34)/t18-,21+/m1/s1
InChIKeyUBFQEDJLQZEZMB-NQIIRXRSSA-N
XLogP7.07
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
The IUPAC name of N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (CID 118310739) is N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.
What is the SMILES notation for N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
The canonical SMILES for N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)C4CC4)ccc32)CC(C)(C)C1.
What is the InChIKey of N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
The InChIKey is UBFQEDJLQZEZMB-NQIIRXRSSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-18-13-21(16-28(2,3)15-18)36-25-12-11-23(38-17-26(37)35(4)20-7-8-20)14-24(25)34-27(36)33-19-5-9-22(10-6-19)39-29(30,31)32/h5-6,9-12,14,18,20-21H,7-8,13,15-17H2,1-4H3,(H,33,34)/t18-,21+/m1/s1.
What are the key properties of N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?
N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide has a molecular weight of 544.62 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-methyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is sourced from PubChem (CID 118310739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).