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

C22H32F3N3O — CID 66589976

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C)[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C22H32F3N3O/c1-14(2)9-19(26)21(29)27(3)20-8-7-16-12-28(13-18(16)20)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20H,7-9,11-13,26H2,1-3H3/t16-,18+,19+,20+/m1/s1
InChIKeyHOAAWKOJHUYTEX-GTAWCEEGSA-N
MW411.51 g/mol
LogP3.75
Rot. Bonds6

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

(2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide (PubChem CID 66589976) has the molecular formula C22H32F3N3O and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide
PubChem CID66589976
Molecular FormulaC22H32F3N3O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C)[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C22H32F3N3O/c1-14(2)9-19(26)21(29)27(3)20-8-7-16-12-28(13-18(16)20)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20H,7-9,11-13,26H2,1-3H3/t16-,18+,19+,20+/m1/s1
InChIKeyHOAAWKOJHUYTEX-GTAWCEEGSA-N
XLogP3.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

CID 46213054
CID 46213054
CID 46213110
CID 46213110
CID 46213687
CID 46213687
CID 66590416
CID 66590416
CID 66590556
CID 66590556
CID 66590677
CID 66590677
CID 66590699
CID 66590699
CID 66590937
CID 66590937
CID 68413901
CID 68413901
CID 49790646
CID 49790646
CID 46213055
CID 46213055
CID 46213363
CID 46213363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide (CID 66589976) is (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide is CC(C)C[C@H](N)C(=O)N(C)[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
The InChIKey is HOAAWKOJHUYTEX-GTAWCEEGSA-N. The full InChI is InChI=1S/C22H32F3N3O/c1-14(2)9-19(26)21(29)27(3)20-8-7-16-12-28(13-18(16)20)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20H,7-9,11-13,26H2,1-3H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide has a molecular weight of 411.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N,4-dimethylpentanamide is sourced from PubChem (CID 66589976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).