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

C21H30F3N3OS — CID 66997230

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H]2CN(c3cccc(SC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C21H30F3N3OS/c1-13(2)9-19(20(28)25-3)26-18-8-7-14-11-27(12-17(14)18)15-5-4-6-16(10-15)29-21(22,23)24/h4-6,10,13-14,17-19,26H,7-9,11-12H2,1-3H3,(H,25,28)/t14-,17+,18+,19+/m1/s1
InChIKeyUYGZPLLGLYWBGX-FCLVOEFKSA-N
MW429.55 g/mol
LogP4.26
Rot. Bonds7

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

(2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide (PubChem CID 66997230) has the molecular formula C21H30F3N3OS and a molecular weight of 429.55 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
PubChem CID66997230
Molecular FormulaC21H30F3N3OS
Molecular Weight429.55 g/mol
Exact Mass429.21
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H]2CN(c3cccc(SC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C21H30F3N3OS/c1-13(2)9-19(20(28)25-3)26-18-8-7-14-11-27(12-17(14)18)15-5-4-6-16(10-15)29-21(22,23)24/h4-6,10,13-14,17-19,26H,7-9,11-12H2,1-3H3,(H,25,28)/t14-,17+,18+,19+/m1/s1
InChIKeyUYGZPLLGLYWBGX-FCLVOEFKSA-N
XLogP4.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide (CID 66997230) is (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H]2CN(c3cccc(SC(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
The InChIKey is UYGZPLLGLYWBGX-FCLVOEFKSA-N. The full InChI is InChI=1S/C21H30F3N3OS/c1-13(2)9-19(20(28)25-3)26-18-8-7-14-11-27(12-17(14)18)15-5-4-6-16(10-15)29-21(22,23)24/h4-6,10,13-14,17-19,26H,7-9,11-12H2,1-3H3,(H,25,28)/t14-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide has a molecular weight of 429.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 66997230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).