[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

C26H25F6N3O2 — CID 85070946

IUPAC[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
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(CO)N2CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H25F6N3O2/c27-25(28,29)17-7-15(8-18(10-17)26(30,31)32)24(37)35-12-19-5-6-20(14-36)34(19)13-21(35)9-16-11-33-23-4-2-1-3-22(16)23/h1-4,7-8,10-11,19-21,33,36H,5-6,9,12-14H2
InChIKeyAZOLEMPTFCMGAE-UHFFFAOYSA-N
MW525.49 g/mol
LogP5.10
Rot. Bonds4

About [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

[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 (PubChem CID 85070946) has the molecular formula C26H25F6N3O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID85070946
Molecular FormulaC26H25F6N3O2
Molecular Weight525.49 g/mol
Exact Mass525.19
IUPAC Name[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
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(CO)N2CC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H25F6N3O2/c27-25(28,29)17-7-15(8-18(10-17)26(30,31)32)24(37)35-12-19-5-6-20(14-36)34(19)13-21(35)9-16-11-33-23-4-2-1-3-22(16)23/h1-4,7-8,10-11,19-21,33,36H,5-6,9,12-14H2
InChIKeyAZOLEMPTFCMGAE-UHFFFAOYSA-N
XLogP5.10
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
[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
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
[3,5-bis(trifluoromethyl)phenyl]-[3-(1H-indol-3-ylmethyl)-7-pyridin-2-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]methanone
CID 11478790
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
[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
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
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CCC(CO)N2CC1Cc1c[nH]c2ccccc12.
What is the InChIKey of [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?
The InChIKey is AZOLEMPTFCMGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O2/c27-25(28,29)17-7-15(8-18(10-17)26(30,31)32)24(37)35-12-19-5-6-20(14-36)34(19)13-21(35)9-16-11-33-23-4-2-1-3-22(16)23/h1-4,7-8,10-11,19-21,33,36H,5-6,9,12-14H2.
What are the key properties of [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?
[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 has a molecular weight of 525.49 g/mol, XLogP of 5.10, 4 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]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone is sourced from PubChem (CID 85070946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).