cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)

C21H20F6N4O4 — CID 117074727

IUPACcis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1CC[C@@H](c2nc3ccc(-c4ccncc4)cc3[nH]2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4.2C2HF3O2/c18-14-3-1-13(9-14)17-20-15-4-2-12(10-16(15)21-17)11-5-7-19-8-6-11;2*3-2(4,5)1(6)7/h2,4-8,10,13-14H,1,3,9,18H2,(H,20,21);2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyHYOTYYSEKLZMNJ-BQFBZIMZSA-N
MW506.40 g/mol
LogP4.49
Rot. Bonds2

About cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)

cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074727) has the molecular formula C21H20F6N4O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namecis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074727
Molecular FormulaC21H20F6N4O4
Molecular Weight506.40 g/mol
Exact Mass506.14
IUPAC Namecis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1CC[C@@H](c2nc3ccc(-c4ccncc4)cc3[nH]2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4.2C2HF3O2/c18-14-3-1-13(9-14)17-20-15-4-2-12(10-16(15)21-17)11-5-7-19-8-6-11;2*3-2(4,5)1(6)7/h2,4-8,10,13-14H,1,3,9,18H2,(H,20,21);2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyHYOTYYSEKLZMNJ-BQFBZIMZSA-N
XLogP4.49
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 117074727) is cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid) is N[C@H]1CC[C@@H](c2nc3ccc(-c4ccncc4)cc3[nH]2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HYOTYYSEKLZMNJ-BQFBZIMZSA-N. The full InChI is InChI=1S/C17H18N4.2C2HF3O2/c18-14-3-1-13(9-14)17-20-15-4-2-12(10-16(15)21-17)11-5-7-19-8-6-11;2*3-2(4,5)1(6)7/h2,4-8,10,13-14H,1,3,9,18H2,(H,20,21);2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)?
cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).