[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone

C24H24F3N5O — CID 122702999

IUPAC[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccccc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C24H24F3N5O/c1-30-20-9-8-16(23(33)31-10-4-6-17(28)13-31)11-18(20)29-22(30)21-12-15-5-2-3-7-19(15)32(21)14-24(25,26)27/h2-3,5,7-9,11-12,17H,4,6,10,13-14,28H2,1H3/t17-/m1/s1
InChIKeyXCHVAFMDSDWGKU-QGZVFWFLSA-N
MW455.48 g/mol
LogP4.32
Rot. Bonds3

About [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone (PubChem CID 122702999) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
PubChem CID122702999
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccccc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C24H24F3N5O/c1-30-20-9-8-16(23(33)31-10-4-6-17(28)13-31)11-18(20)29-22(30)21-12-15-5-2-3-7-19(15)32(21)14-24(25,26)27/h2-3,5,7-9,11-12,17H,4,6,10,13-14,28H2,1H3/t17-/m1/s1
InChIKeyXCHVAFMDSDWGKU-QGZVFWFLSA-N
XLogP4.32
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone (CID 122702999) is [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone is Cn1c(-c2cc3ccccc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone?
The InChIKey is XCHVAFMDSDWGKU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-30-20-9-8-16(23(33)31-10-4-6-17(28)13-31)11-18(20)29-22(30)21-12-15-5-2-3-7-19(15)32(21)14-24(25,26)27/h2-3,5,7-9,11-12,17H,4,6,10,13-14,28H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone has a molecular weight of 455.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 122702999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).