(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

C26H29F3N2O — CID 146118423

IUPAC(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC1Cc2ccccc2C1
InChIInChI=1S/C26H29F3N2O/c1-16-10-24-22(23(16)14-30-21-11-18-4-2-3-5-19(18)12-21)13-25(32)31(24)15-17-6-8-20(9-7-17)26(27,28)29/h2-9,16,21-24,30H,10-15H2,1H3/t16-,22-,23+,24+/m0/s1
InChIKeyTWYHOCAWKNEVBL-LAWCQYHFSA-N
MW442.53 g/mol
LogP4.84
Rot. Bonds5

About (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (PubChem CID 146118423) has the molecular formula C26H29F3N2O and a molecular weight of 442.53 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
PubChem CID146118423
Molecular FormulaC26H29F3N2O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC1Cc2ccccc2C1
InChIInChI=1S/C26H29F3N2O/c1-16-10-24-22(23(16)14-30-21-11-18-4-2-3-5-19(18)12-21)13-25(32)31(24)15-17-6-8-20(9-7-17)26(27,28)29/h2-9,16,21-24,30H,10-15H2,1H3/t16-,22-,23+,24+/m0/s1
InChIKeyTWYHOCAWKNEVBL-LAWCQYHFSA-N
XLogP4.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The IUPAC name of (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (CID 146118423) is (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC1Cc2ccccc2C1.
What is the InChIKey of (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The InChIKey is TWYHOCAWKNEVBL-LAWCQYHFSA-N. The full InChI is InChI=1S/C26H29F3N2O/c1-16-10-24-22(23(16)14-30-21-11-18-4-2-3-5-19(18)12-21)13-25(32)31(24)15-17-6-8-20(9-7-17)26(27,28)29/h2-9,16,21-24,30H,10-15H2,1H3/t16-,22-,23+,24+/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one has a molecular weight of 442.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 146118423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).