(5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone

C23H21F3N4O2 — CID 24776348

IUPAC(5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)cc2c1
InChIInChI=1S/C23H21F3N4O2/c1-32-16-6-7-17-14(12-16)13-19(27-17)21(31)29-10-8-15(9-11-29)30-20-5-3-2-4-18(20)28-22(30)23(24,25)26/h2-7,12-13,15,27H,8-11H2,1H3
InChIKeyPSXMMUKPLDIXTI-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.02
Rot. Bonds3

About (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone

(5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 24776348) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
PubChem CID24776348
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)cc2c1
InChIInChI=1S/C23H21F3N4O2/c1-32-16-6-7-17-14(12-16)13-19(27-17)21(31)29-10-8-15(9-11-29)30-20-5-3-2-4-18(20)28-22(30)23(24,25)26/h2-7,12-13,15,27H,8-11H2,1H3
InChIKeyPSXMMUKPLDIXTI-UHFFFAOYSA-N
XLogP5.02
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone (CID 24776348) is (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone is COc1ccc2[nH]c(C(=O)N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)cc2c1.
What is the InChIKey of (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is PSXMMUKPLDIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-32-16-6-7-17-14(12-16)13-19(27-17)21(31)29-10-8-15(9-11-29)30-20-5-3-2-4-18(20)28-22(30)23(24,25)26/h2-7,12-13,15,27H,8-11H2,1H3.
What are the key properties of (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone?
(5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 442.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1H-indol-2-yl)-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24776348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).