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

C31H37F6N3O4 — CID 123999525

IUPACN-[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
SMILESCc1ccc(C)c(C2C3CC(CCO)(CCO)C(=O)N3CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H37F6N3O4/c1-18-5-6-19(2)24(13-18)26-25-17-29(7-11-41,8-12-42)27(43)39(25)9-10-40(26)28(44)38(4)20(3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h5-6,13-16,20,25-26,41-42H,7-12,17H2,1-4H3
InChIKeyQMJOSYWYYVOCAK-UHFFFAOYSA-N
MW629.64 g/mol
LogP5.86
Rot. Bonds7

About 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

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 (PubChem CID 123999525) has the molecular formula C31H37F6N3O4 and a molecular weight of 629.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123999525
Molecular FormulaC31H37F6N3O4
Molecular Weight629.64 g/mol
Exact Mass629.27
IUPAC NameN-[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
SMILESCc1ccc(C)c(C2C3CC(CCO)(CCO)C(=O)N3CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H37F6N3O4/c1-18-5-6-19(2)24(13-18)26-25-17-29(7-11-41,8-12-42)27(43)39(25)9-10-40(26)28(44)38(4)20(3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h5-6,13-16,20,25-26,41-42H,7-12,17H2,1-4H3
InChIKeyQMJOSYWYYVOCAK-UHFFFAOYSA-N
XLogP5.86
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(C2C3CC(CCO)(CCO)C(=O)N3CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 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?
The InChIKey is QMJOSYWYYVOCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F6N3O4/c1-18-5-6-19(2)24(13-18)26-25-17-29(7-11-41,8-12-42)27(43)39(25)9-10-40(26)28(44)38(4)20(3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h5-6,13-16,20,25-26,41-42H,7-12,17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 629.64 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123999525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).