1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone

C23H28ClF3N6O — CID 121433445

IUPAC1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Cl)cc3cc(CCN4N=C(C(F)(F)F)N5CCNCC45)[nH]c23)CC1
InChIInChI=1S/C23H28ClF3N6O/c1-14(34)31-6-2-15(3-7-31)19-12-17(24)10-16-11-18(29-21(16)19)4-8-33-20-13-28-5-9-32(20)22(30-33)23(25,26)27/h10-12,15,20,28-29H,2-9,13H2,1H3
InChIKeyPHFLKXKBXICJSO-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone

1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone (PubChem CID 121433445) has the molecular formula C23H28ClF3N6O and a molecular weight of 496.97 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone
PubChem CID121433445
Molecular FormulaC23H28ClF3N6O
Molecular Weight496.97 g/mol
Exact Mass496.20
IUPAC Name1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Cl)cc3cc(CCN4N=C(C(F)(F)F)N5CCNCC45)[nH]c23)CC1
InChIInChI=1S/C23H28ClF3N6O/c1-14(34)31-6-2-15(3-7-31)19-12-17(24)10-16-11-18(29-21(16)19)4-8-33-20-13-28-5-9-32(20)22(30-33)23(25,26)27/h10-12,15,20,28-29H,2-9,13H2,1H3
InChIKeyPHFLKXKBXICJSO-UHFFFAOYSA-N
XLogP3.51
TPSA66.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone (CID 121433445) is 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Cl)cc3cc(CCN4N=C(C(F)(F)F)N5CCNCC45)[nH]c23)CC1.
What is the InChIKey of 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone?
The InChIKey is PHFLKXKBXICJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O/c1-14(34)31-6-2-15(3-7-31)19-12-17(24)10-16-11-18(29-21(16)19)4-8-33-20-13-28-5-9-32(20)22(30-33)23(25,26)27/h10-12,15,20,28-29H,2-9,13H2,1H3.
What are the key properties of 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone?
1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone has a molecular weight of 496.97 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-[2-[3-(trifluoromethyl)-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-1-yl]ethyl]-1H-indol-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121433445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).