N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide

C29H29F3N2O — CID 46213687

IUPACN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29F3N2O/c30-29(31,32)24-13-7-8-20(16-24)17-34-18-23-14-15-26(25(23)19-34)33-28(35)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16,23,25-27H,14-15,17-19H2,(H,33,35)/t23-,25+,26-/m0/s1
InChIKeyOCBRAUDDHOEFDZ-DMDYGQEQSA-N
MW478.56 g/mol
LogP5.86
Rot. Bonds6

About N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide

N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide (PubChem CID 46213687) has the molecular formula C29H29F3N2O and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
PubChem CID46213687
Molecular FormulaC29H29F3N2O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC NameN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29F3N2O/c30-29(31,32)24-13-7-8-20(16-24)17-34-18-23-14-15-26(25(23)19-34)33-28(35)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16,23,25-27H,14-15,17-19H2,(H,33,35)/t23-,25+,26-/m0/s1
InChIKeyOCBRAUDDHOEFDZ-DMDYGQEQSA-N
XLogP5.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide (CID 46213687) is N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide is O=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide?
The InChIKey is OCBRAUDDHOEFDZ-DMDYGQEQSA-N. The full InChI is InChI=1S/C29H29F3N2O/c30-29(31,32)24-13-7-8-20(16-24)17-34-18-23-14-15-26(25(23)19-34)33-28(35)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16,23,25-27H,14-15,17-19H2,(H,33,35)/t23-,25+,26-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide?
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide has a molecular weight of 478.56 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 46213687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).