N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide

C33H39F6N3O2 — CID 123262225

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide
SMILESCCCC1CCC2(CC1)CC1C(c3ccccc3C)N(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN1C2=O
InChIInChI=1S/C33H39F6N3O2/c1-4-7-22-10-12-31(13-11-22)19-27-28(26-9-6-5-8-21(26)2)42(15-14-41(27)29(31)43)30(44)40(3)20-23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h5-6,8-9,16-18,22,27-28H,4,7,10-15,19-20H2,1-3H3
InChIKeyCAWSLIVNZISIKP-UHFFFAOYSA-N
MW623.68 g/mol
LogP8.22
Rot. Bonds5

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide (PubChem CID 123262225) has the molecular formula C33H39F6N3O2 and a molecular weight of 623.68 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide
PubChem CID123262225
Molecular FormulaC33H39F6N3O2
Molecular Weight623.68 g/mol
Exact Mass623.29
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide
SMILESCCCC1CCC2(CC1)CC1C(c3ccccc3C)N(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN1C2=O
InChIInChI=1S/C33H39F6N3O2/c1-4-7-22-10-12-31(13-11-22)19-27-28(26-9-6-5-8-21(26)2)42(15-14-41(27)29(31)43)30(44)40(3)20-23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h5-6,8-9,16-18,22,27-28H,4,7,10-15,19-20H2,1-3H3
InChIKeyCAWSLIVNZISIKP-UHFFFAOYSA-N
XLogP8.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide (CID 123262225) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide is CCCC1CCC2(CC1)CC1C(c3ccccc3C)N(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN1C2=O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide?
The InChIKey is CAWSLIVNZISIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N3O2/c1-4-7-22-10-12-31(13-11-22)19-27-28(26-9-6-5-8-21(26)2)42(15-14-41(27)29(31)43)30(44)40(3)20-23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h5-6,8-9,16-18,22,27-28H,4,7,10-15,19-20H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-4'-propylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 123262225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).