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

C22H32F3N3O — CID 66591069

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C22H32F3N3O/c1-14(2)9-20(26-3)21(29)27-19-8-7-16-12-28(13-18(16)19)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20,26H,7-9,11-13H2,1-3H3,(H,27,29)/t16-,18+,19+,20-/m0/s1
InChIKeyJLWPCAPHVWDEPI-NBYUQASBSA-N
MW411.51 g/mol
LogP3.67
Rot. Bonds7

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

(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66591069) has the molecular formula C22H32F3N3O and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66591069
Molecular FormulaC22H32F3N3O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C22H32F3N3O/c1-14(2)9-20(26-3)21(29)27-19-8-7-16-12-28(13-18(16)19)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20,26H,7-9,11-13H2,1-3H3,(H,27,29)/t16-,18+,19+,20-/m0/s1
InChIKeyJLWPCAPHVWDEPI-NBYUQASBSA-N
XLogP3.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2,2-dicyclohexyl-N-{(3aS,4S,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213054
N-[(3aS,4S,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213110
2,2-diphenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213687
(2S)-1-ethyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864951
2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
CID 66590556
N-[(3aS,4S,6aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590677
N-[(3aS,4S,6aR)-2-[(3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590699
3-methyl-2-phenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590937
N2-methyl-N-{(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]octahydrocyclopenta[c]pyrrol-4-yl}-L-leucinamide
CID 66996537
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cycloheptanecarboxamide
CID 68413901
N-ethyl-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49790646

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66591069) is (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is JLWPCAPHVWDEPI-NBYUQASBSA-N. The full InChI is InChI=1S/C22H32F3N3O/c1-14(2)9-20(26-3)21(29)27-19-8-7-16-12-28(13-18(16)19)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20,26H,7-9,11-13H2,1-3H3,(H,27,29)/t16-,18+,19+,20-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 411.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66591069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).