N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide

C28H35F3N4O2 — CID 118310366

IUPACN,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)N(C)C)ccc32)CC(C)(C)C1
InChIInChI=1S/C28H35F3N4O2/c1-18-14-21(17-27(2,3)16-18)35-24-12-6-19(7-13-25(36)34(4)5)15-23(24)33-26(35)32-20-8-10-22(11-9-20)37-28(29,30)31/h6,8-12,15,18,21H,7,13-14,16-17H2,1-5H3,(H,32,33)/t18-,21+/m1/s1
InChIKeyUVLMERBLVWEXSO-NQIIRXRSSA-N
MW516.61 g/mol
LogP7.09
Rot. Bonds7

About N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide

N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide (PubChem CID 118310366) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
PubChem CID118310366
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)N(C)C)ccc32)CC(C)(C)C1
InChIInChI=1S/C28H35F3N4O2/c1-18-14-21(17-27(2,3)16-18)35-24-12-6-19(7-13-25(36)34(4)5)15-23(24)33-26(35)32-20-8-10-22(11-9-20)37-28(29,30)31/h6,8-12,15,18,21H,7,13-14,16-17H2,1-5H3,(H,32,33)/t18-,21+/m1/s1
InChIKeyUVLMERBLVWEXSO-NQIIRXRSSA-N
XLogP7.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
The IUPAC name of N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide (CID 118310366) is N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
The canonical SMILES for N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)N(C)C)ccc32)CC(C)(C)C1.
What is the InChIKey of N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
The InChIKey is UVLMERBLVWEXSO-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-18-14-21(17-27(2,3)16-18)35-24-12-6-19(7-13-25(36)34(4)5)15-23(24)33-26(35)32-20-8-10-22(11-9-20)37-28(29,30)31/h6,8-12,15,18,21H,7,13-14,16-17H2,1-5H3,(H,32,33)/t18-,21+/m1/s1.
What are the key properties of N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide?
N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide has a molecular weight of 516.61 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide is sourced from PubChem (CID 118310366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).