N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)

C26H28ClF6N3O5 — CID 87305464

IUPACN-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1(C)CCC(NCc2ccc(Oc3ccc4nc[nH]c4c3)c(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN3O.2C2HF3O2/c1-22(2)9-7-16(8-10-22)24-13-15-3-6-21(18(23)11-15)27-17-4-5-19-20(12-17)26-14-25-19;2*3-2(4,5)1(6)7/h3-6,11-12,14,16,24H,7-10,13H2,1-2H3,(H,25,26);2*(H,6,7)
InChIKeyIMEJKHIICCKSEI-UHFFFAOYSA-N
MW611.97 g/mol
LogP7.33
Rot. Bonds5

About N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)

N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87305464) has the molecular formula C26H28ClF6N3O5 and a molecular weight of 611.97 g/mol. Its IUPAC name is N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87305464
Molecular FormulaC26H28ClF6N3O5
Molecular Weight611.97 g/mol
Exact Mass611.16
IUPAC NameN-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1(C)CCC(NCc2ccc(Oc3ccc4nc[nH]c4c3)c(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN3O.2C2HF3O2/c1-22(2)9-7-16(8-10-22)24-13-15-3-6-21(18(23)11-15)27-17-4-5-19-20(12-17)26-14-25-19;2*3-2(4,5)1(6)7/h3-6,11-12,14,16,24H,7-10,13H2,1-2H3,(H,25,26);2*(H,6,7)
InChIKeyIMEJKHIICCKSEI-UHFFFAOYSA-N
XLogP7.33
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.97
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)-1-benzyl-5,5-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 166307311
1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 87305548
N-[[3-chloro-4-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151000
N-[[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151397
N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87305518
N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine
CID 81155198
5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68603932
3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
CID 11583006
1-(3H-benzimidazol-5-ylmethyl)-3-cyclopentylurea
CID 110775446
N-[[3-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 63941329
N-[[3-(3-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105407336
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 87305464) is N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid) is CC1(C)CCC(NCc2ccc(Oc3ccc4nc[nH]c4c3)c(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IMEJKHIICCKSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O.2C2HF3O2/c1-22(2)9-7-16(8-10-22)24-13-15-3-6-21(18(23)11-15)27-17-4-5-19-20(12-17)26-14-25-19;2*3-2(4,5)1(6)7/h3-6,11-12,14,16,24H,7-10,13H2,1-2H3,(H,25,26);2*(H,6,7).
What are the key properties of N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 611.97 g/mol, XLogP of 7.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87305464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).