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

C26H31F3N2O — CID 66590936

IUPAC3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide
SMILESCC(C)C(C(=O)NC1CCC2CN(Cc3cccc(C(F)(F)F)c3)CC21)c1ccccc1
InChIInChI=1S/C26H31F3N2O/c1-17(2)24(19-8-4-3-5-9-19)25(32)30-23-12-11-20-15-31(16-22(20)23)14-18-7-6-10-21(13-18)26(27,28)29/h3-10,13,17,20,22-24H,11-12,14-16H2,1-2H3,(H,30,32)
InChIKeyFUQGEWBVYMGWKF-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.47
Rot. Bonds6

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

3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide (PubChem CID 66590936) has the molecular formula C26H31F3N2O and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide
PubChem CID66590936
Molecular FormulaC26H31F3N2O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide
SMILESCC(C)C(C(=O)NC1CCC2CN(Cc3cccc(C(F)(F)F)c3)CC21)c1ccccc1
InChIInChI=1S/C26H31F3N2O/c1-17(2)24(19-8-4-3-5-9-19)25(32)30-23-12-11-20-15-31(16-22(20)23)14-18-7-6-10-21(13-18)26(27,28)29/h3-10,13,17,20,22-24H,11-12,14-16H2,1-2H3,(H,30,32)
InChIKeyFUQGEWBVYMGWKF-UHFFFAOYSA-N
XLogP5.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide?
The IUPAC name of 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide (CID 66590936) is 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide.
What is the SMILES notation for 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide?
The canonical SMILES for 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide is CC(C)C(C(=O)NC1CCC2CN(Cc3cccc(C(F)(F)F)c3)CC21)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide?
The InChIKey is FUQGEWBVYMGWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O/c1-17(2)24(19-8-4-3-5-9-19)25(32)30-23-12-11-20-15-31(16-22(20)23)14-18-7-6-10-21(13-18)26(27,28)29/h3-10,13,17,20,22-24H,11-12,14-16H2,1-2H3,(H,30,32).
What are the key properties of 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide?
3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide has a molecular weight of 444.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide is sourced from PubChem (CID 66590936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).