methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C47H56F6N6O2 — CID 162133472

IUPACmethane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESC.C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1
InChIInChI=1S/2C23H26F3N3O.CH4/c2*1-15-12-17(14-22(2,3)13-15)29-20-7-5-4-6-19(20)28-21(29)27-16-8-10-18(11-9-16)30-23(24,25)26;/h2*4-11,15,17H,12-14H2,1-3H3,(H,27,28);1H4/t2*15-,17+;/m10./s1
InChIKeyZIYROCJYQOWRDX-PPCFAXPCSA-N
MW850.99 g/mol
LogP14.77
Rot. Bonds8

About methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 162133472) has the molecular formula C47H56F6N6O2 and a molecular weight of 850.99 g/mol. Its IUPAC name is methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Namemethane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID162133472
Molecular FormulaC47H56F6N6O2
Molecular Weight850.99 g/mol
Exact Mass850.44
IUPAC Namemethane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESC.C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1
InChIInChI=1S/2C23H26F3N3O.CH4/c2*1-15-12-17(14-22(2,3)13-15)29-20-7-5-4-6-19(20)28-21(29)27-16-8-10-18(11-9-16)30-23(24,25)26;/h2*4-11,15,17H,12-14H2,1-3H3,(H,27,28);1H4/t2*15-,17+;/m10./s1
InChIKeyZIYROCJYQOWRDX-PPCFAXPCSA-N
XLogP14.77
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.99
LogP ≤ 514.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 162133472) is methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is C.C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1.C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1.
What is the InChIKey of methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is ZIYROCJYQOWRDX-PPCFAXPCSA-N. The full InChI is InChI=1S/2C23H26F3N3O.CH4/c2*1-15-12-17(14-22(2,3)13-15)29-20-7-5-4-6-19(20)28-21(29)27-16-8-10-18(11-9-16)30-23(24,25)26;/h2*4-11,15,17H,12-14H2,1-3H3,(H,27,28);1H4/t2*15-,17+;/m10./s1.
What are the key properties of methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 850.99 g/mol, XLogP of 14.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine;N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 162133472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).