(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide

C31H39F2N3O3 — CID 162592453

IUPAC(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide
SMILESCc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C4(CCOCC4)C[C@H]3[C@@H]2c2ccccc2C)cc(C(C)(F)F)c1
InChIInChI=1S/C31H39F2N3O3/c1-20-16-23(18-24(17-20)30(4,32)33)22(3)34(5)29(38)36-13-12-35-26(27(36)25-9-7-6-8-21(25)2)19-31(28(35)37)10-14-39-15-11-31/h6-9,16-18,22,26-27H,10-15,19H2,1-5H3/t22-,26+,27+/m1/s1
InChIKeyYJYNVTUEZREJRI-ICTDUYRTSA-N
MW539.67 g/mol
LogP5.98
Rot. Bonds4

About (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide

(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide (PubChem CID 162592453) has the molecular formula C31H39F2N3O3 and a molecular weight of 539.67 g/mol. Its IUPAC name is (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide
PubChem CID162592453
Molecular FormulaC31H39F2N3O3
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Name(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide
SMILESCc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C4(CCOCC4)C[C@H]3[C@@H]2c2ccccc2C)cc(C(C)(F)F)c1
InChIInChI=1S/C31H39F2N3O3/c1-20-16-23(18-24(17-20)30(4,32)33)22(3)34(5)29(38)36-13-12-35-26(27(36)25-9-7-6-8-21(25)2)19-31(28(35)37)10-14-39-15-11-31/h6-9,16-18,22,26-27H,10-15,19H2,1-5H3/t22-,26+,27+/m1/s1
InChIKeyYJYNVTUEZREJRI-ICTDUYRTSA-N
XLogP5.98
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide with MolForge

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Related Compounds

(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 59438581
(4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 59438605
(3aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 70857057
(1S,8aS)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-N-methyl-6-oxo-1-o-tolylhexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
CID 71680612
(1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715079
(1S,8aS)-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715080
(1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715081
(1S,8aS)-N-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715138
(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715139
(1S,8aS)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715140
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715141
(1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715200

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide?
The IUPAC name of (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide (CID 162592453) is (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide.
What is the SMILES notation for (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide?
The canonical SMILES for (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide is Cc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C4(CCOCC4)C[C@H]3[C@@H]2c2ccccc2C)cc(C(C)(F)F)c1.
What is the InChIKey of (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide?
The InChIKey is YJYNVTUEZREJRI-ICTDUYRTSA-N. The full InChI is InChI=1S/C31H39F2N3O3/c1-20-16-23(18-24(17-20)30(4,32)33)22(3)34(5)29(38)36-13-12-35-26(27(36)25-9-7-6-8-21(25)2)19-31(28(35)37)10-14-39-15-11-31/h6-9,16-18,22,26-27H,10-15,19H2,1-5H3/t22-,26+,27+/m1/s1.
What are the key properties of (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide?
(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide has a molecular weight of 539.67 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide is sourced from PubChem (CID 162592453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).