1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone

C22H22F3N5O — CID 645204

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N1CCc2ccccc21
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)16-5-6-20-18(13-16)26-27-30(20)17-8-10-28(11-9-17)14-21(31)29-12-7-15-3-1-2-4-19(15)29/h1-6,13,17H,7-12,14H2
InChIKeyMEDUPVJOGBBPRC-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.68
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 645204) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
PubChem CID645204
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N1CCc2ccccc21
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)16-5-6-20-18(13-16)26-27-30(20)17-8-10-28(11-9-17)14-21(31)29-12-7-15-3-1-2-4-19(15)29/h1-6,13,17H,7-12,14H2
InChIKeyMEDUPVJOGBBPRC-UHFFFAOYSA-N
XLogP3.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone (CID 645204) is 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone is O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is MEDUPVJOGBBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)16-5-6-20-18(13-16)26-27-30(20)17-8-10-28(11-9-17)14-21(31)29-12-7-15-3-1-2-4-19(15)29/h1-6,13,17H,7-12,14H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 429.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 645204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).