(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C31H34ClF4N3O2 — CID 122416494

IUPAC(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)CC2[C@H](c3ccc(F)cc3C)N(C(=O)N(C)[C@H](C)c3cc(Cl)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C31H34ClF4N3O2/c1-6-10-30(11-7-2)18-26-27(25-9-8-24(33)14-19(25)3)39(13-12-38(26)28(30)40)29(41)37(5)20(4)21-15-22(31(34,35)36)17-23(32)16-21/h6-9,14-17,20,26-27H,1-2,10-13,18H2,3-5H3/t20-,26?,27+/m1/s1
InChIKeyFQBWYBDJZIINJP-MNDZQCTGSA-N
MW592.08 g/mol
LogP7.72
Rot. Bonds7

About (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 122416494) has the molecular formula C31H34ClF4N3O2 and a molecular weight of 592.08 g/mol. Its IUPAC name is (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID122416494
Molecular FormulaC31H34ClF4N3O2
Molecular Weight592.08 g/mol
Exact Mass591.23
IUPAC Name(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)CC2[C@H](c3ccc(F)cc3C)N(C(=O)N(C)[C@H](C)c3cc(Cl)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C31H34ClF4N3O2/c1-6-10-30(11-7-2)18-26-27(25-9-8-24(33)14-19(25)3)39(13-12-38(26)28(30)40)29(41)37(5)20(4)21-15-22(31(34,35)36)17-23(32)16-21/h6-9,14-17,20,26-27H,1-2,10-13,18H2,3-5H3/t20-,26?,27+/m1/s1
InChIKeyFQBWYBDJZIINJP-MNDZQCTGSA-N
XLogP7.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.08
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-N-methyl-1-(2-methylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123543450
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(2,5-dimethylphenyl)-7,7-bis(2-hydroxyethyl)-N-methyl-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123999525
(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
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 129211986
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11364153
(2R,3R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-3-formyl-N-methylpiperidine-1-carboxamide
CID 91458636
(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
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 121482917
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 122416494) is (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is C=CCC1(CC=C)CC2[C@H](c3ccc(F)cc3C)N(C(=O)N(C)[C@H](C)c3cc(Cl)cc(C(F)(F)F)c3)CCN2C1=O.
What is the InChIKey of (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is FQBWYBDJZIINJP-MNDZQCTGSA-N. The full InChI is InChI=1S/C31H34ClF4N3O2/c1-6-10-30(11-7-2)18-26-27(25-9-8-24(33)14-19(25)3)39(13-12-38(26)28(30)40)29(41)37(5)20(4)21-15-22(31(34,35)36)17-23(32)16-21/h6-9,14-17,20,26-27H,1-2,10-13,18H2,3-5H3/t20-,26?,27+/m1/s1.
What are the key properties of (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 592.08 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 122416494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).