[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone

C25H21F6N3O2 — CID 87667647

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2=C[C@@H](O)CN2C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21F6N3O2/c26-24(27,28)16-5-14(6-17(8-16)25(29,30)31)23(36)34-12-18-9-20(35)13-33(18)11-19(34)7-15-10-32-22-4-2-1-3-21(15)22/h1-6,8-10,19-20,32,35H,7,11-13H2/t19-,20-/m1/s1
InChIKeyLCKZDJNQYOULMG-WOJBJXKFSA-N
MW509.45 g/mol
LogP4.83
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (PubChem CID 87667647) has the molecular formula C25H21F6N3O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
PubChem CID87667647
Molecular FormulaC25H21F6N3O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2=C[C@@H](O)CN2C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H21F6N3O2/c26-24(27,28)16-5-14(6-17(8-16)25(29,30)31)23(36)34-12-18-9-20(35)13-33(18)11-19(34)7-15-10-32-22-4-2-1-3-21(15)22/h1-6,8-10,19-20,32,35H,7,11-13H2/t19-,20-/m1/s1
InChIKeyLCKZDJNQYOULMG-WOJBJXKFSA-N
XLogP4.83
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone with MolForge

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 87668052
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 85070946
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
CID 87941601
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
[3,5-bis(trifluoromethyl)phenyl]-[3-(1H-indol-3-ylmethyl)-7-pyrimidin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 11456035
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (CID 87667647) is [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2=C[C@@H](O)CN2C[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
The InChIKey is LCKZDJNQYOULMG-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H21F6N3O2/c26-24(27,28)16-5-14(6-17(8-16)25(29,30)31)23(36)34-12-18-9-20(35)13-33(18)11-19(34)7-15-10-32-22-4-2-1-3-21(15)22/h1-6,8-10,19-20,32,35H,7,11-13H2/t19-,20-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone has a molecular weight of 509.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone is sourced from PubChem (CID 87667647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).