(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C30H38F3N3O2 — CID 129212013

IUPAC(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)c1cc([C@@H](C)N(C)C(=O)N2CCN3C(O)CC[C@H]3[C@@H]2c2cccc3c2CCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O2/c1-18(2)21-15-22(17-23(16-21)30(31,32)33)19(3)34(4)29(38)36-14-13-35-26(11-12-27(35)37)28(36)25-10-6-8-20-7-5-9-24(20)25/h6,8,10,15-19,26-28,37H,5,7,9,11-14H2,1-4H3/t19-,26+,27?,28+/m1/s1
InChIKeyQZMZROKCVSEBNC-VMLNKLAZSA-N
MW529.65 g/mol
LogP6.27
Rot. Bonds4

About (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 129212013) has the molecular formula C30H38F3N3O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID129212013
Molecular FormulaC30H38F3N3O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)c1cc([C@@H](C)N(C)C(=O)N2CCN3C(O)CC[C@H]3[C@@H]2c2cccc3c2CCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O2/c1-18(2)21-15-22(17-23(16-21)30(31,32)33)19(3)34(4)29(38)36-14-13-35-26(11-12-27(35)37)28(36)25-10-6-8-20-7-5-9-24(20)25/h6,8,10,15-19,26-28,37H,5,7,9,11-14H2,1-4H3/t19-,26+,27?,28+/m1/s1
InChIKeyQZMZROKCVSEBNC-VMLNKLAZSA-N
XLogP6.27
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4-hydroxy-2-methylphenyl)-N-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123315618
7-(hydroxymethyl)-N-methyl-1-(2-methylphenyl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156747
N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123521563
(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 162596485
(2R,3R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-3-formyl-N-methylpiperidine-1-carboxamide
CID 91458636
(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806
(3aS)-2-acetyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 89037887
(2R,3S)-3-(azetidin-1-ylmethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 91048882
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11364153
(1S,8aS)-1-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 129212008
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 129212013) is (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CC(C)c1cc([C@@H](C)N(C)C(=O)N2CCN3C(O)CC[C@H]3[C@@H]2c2cccc3c2CCC3)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is QZMZROKCVSEBNC-VMLNKLAZSA-N. The full InChI is InChI=1S/C30H38F3N3O2/c1-18(2)21-15-22(17-23(16-21)30(31,32)33)19(3)34(4)29(38)36-14-13-35-26(11-12-27(35)37)28(36)25-10-6-8-20-7-5-9-24(20)25/h6,8,10,15-19,26-28,37H,5,7,9,11-14H2,1-4H3/t19-,26+,27?,28+/m1/s1.
What are the key properties of (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 129212013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).