1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine

C26H26F3N5 — CID 164610567

IUPAC1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(C)cc(-c2cncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C26H26F3N5/c1-15-9-16(2)11-17(10-15)20-13-31-14-21(24(20)34-7-5-19(30)6-8-34)25-32-22-4-3-18(26(27,28)29)12-23(22)33-25/h3-4,9-14,19H,5-8,30H2,1-2H3,(H,32,33)
InChIKeyRQKXXCSUAYGIFF-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.86
Rot. Bonds3

About 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine

1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine (PubChem CID 164610567) has the molecular formula C26H26F3N5 and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine
PubChem CID164610567
Molecular FormulaC26H26F3N5
Molecular Weight465.52 g/mol
Exact Mass465.21
IUPAC Name1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(C)cc(-c2cncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C26H26F3N5/c1-15-9-16(2)11-17(10-15)20-13-31-14-21(24(20)34-7-5-19(30)6-8-34)25-32-22-4-3-18(26(27,28)29)12-23(22)33-25/h3-4,9-14,19H,5-8,30H2,1-2H3,(H,32,33)
InChIKeyRQKXXCSUAYGIFF-UHFFFAOYSA-N
XLogP5.86
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine?
The IUPAC name of 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine (CID 164610567) is 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine is Cc1cc(C)cc(-c2cncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine?
The InChIKey is RQKXXCSUAYGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5/c1-15-9-16(2)11-17(10-15)20-13-31-14-21(24(20)34-7-5-19(30)6-8-34)25-32-22-4-3-18(26(27,28)29)12-23(22)33-25/h3-4,9-14,19H,5-8,30H2,1-2H3,(H,32,33).
What are the key properties of 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine?
1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine has a molecular weight of 465.52 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine is sourced from PubChem (CID 164610567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).