N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide

C23H31F3N2O2 — CID 146118395

IUPACN-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)CC(C)(C)C
InChIInChI=1S/C23H31F3N2O2/c1-14-9-19-17(18(14)12-27-20(29)11-22(2,3)4)10-21(30)28(19)13-15-5-7-16(8-6-15)23(24,25)26/h5-8,14,17-19H,9-13H2,1-4H3,(H,27,29)/t14-,17-,18+,19+/m0/s1
InChIKeyJXQNKTRHQDINJI-WQANXHIZSA-N
MW424.51 g/mol
LogP4.63
Rot. Bonds5

About N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide

N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide (PubChem CID 146118395) has the molecular formula C23H31F3N2O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide
PubChem CID146118395
Molecular FormulaC23H31F3N2O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC NameN-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)CC(C)(C)C
InChIInChI=1S/C23H31F3N2O2/c1-14-9-19-17(18(14)12-27-20(29)11-22(2,3)4)10-21(30)28(19)13-15-5-7-16(8-6-15)23(24,25)26/h5-8,14,17-19H,9-13H2,1-4H3,(H,27,29)/t14-,17-,18+,19+/m0/s1
InChIKeyJXQNKTRHQDINJI-WQANXHIZSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide (CID 146118395) is N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide is C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC(=O)CC(C)(C)C.
What is the InChIKey of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide?
The InChIKey is JXQNKTRHQDINJI-WQANXHIZSA-N. The full InChI is InChI=1S/C23H31F3N2O2/c1-14-9-19-17(18(14)12-27-20(29)11-22(2,3)4)10-21(30)28(19)13-15-5-7-16(8-6-15)23(24,25)26/h5-8,14,17-19H,9-13H2,1-4H3,(H,27,29)/t14-,17-,18+,19+/m0/s1.
What are the key properties of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide?
N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide has a molecular weight of 424.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 146118395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).