7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C30H38F3N3O6 — CID 78156972

IUPAC7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc(C(CO)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)CC3C2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O6/c1-19-6-4-5-7-23(19)26-24-17-29(8-12-37,9-13-38)27(40)35(24)10-11-36(26)28(41)34(2)25(18-39)20-14-21(30(31,32)33)16-22(15-20)42-3/h4-7,14-16,24-26,37-39H,8-13,17-18H2,1-3H3
InChIKeyCQGHOBQEAFVKRT-UHFFFAOYSA-N
MW593.64 g/mol
LogP3.52
Rot. Bonds9

About 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 78156972) has the molecular formula C30H38F3N3O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID78156972
Molecular FormulaC30H38F3N3O6
Molecular Weight593.64 g/mol
Exact Mass593.27
IUPAC Name7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc(C(CO)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)CC3C2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O6/c1-19-6-4-5-7-23(19)26-24-17-29(8-12-37,9-13-38)27(40)35(24)10-11-36(26)28(41)34(2)25(18-39)20-14-21(30(31,32)33)16-22(15-20)42-3/h4-7,14-16,24-26,37-39H,8-13,17-18H2,1-3H3
InChIKeyCQGHOBQEAFVKRT-UHFFFAOYSA-N
XLogP3.52
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715082
(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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715257
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715936
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715937
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715938
7,7-bis(2-hydroxyethyl)-N-[1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156636
7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156723
7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156970
(1S,8aS)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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 89771118
(1S,8aS)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-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 89771128

Frequently Asked Questions

What is the IUPAC name of 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 78156972) is 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is COc1cc(C(CO)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)CC3C2c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is CQGHOBQEAFVKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O6/c1-19-6-4-5-7-23(19)26-24-17-29(8-12-37,9-13-38)27(40)35(24)10-11-36(26)28(41)34(2)25(18-39)20-14-21(30(31,32)33)16-22(15-20)42-3/h4-7,14-16,24-26,37-39H,8-13,17-18H2,1-3H3.
What are the key properties of 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 78156972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).