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

C21H30F3N3OS — CID 66997229

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

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

(2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66997229) has the molecular formula C21H30F3N3OS and a molecular weight of 429.55 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66997229
Molecular FormulaC21H30F3N3OS
Molecular Weight429.55 g/mol
Exact Mass429.21
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-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(c3cccc(SC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C21H30F3N3OS/c1-13(2)9-19(25-3)20(28)26-18-8-7-14-11-27(12-17(14)18)15-5-4-6-16(10-15)29-21(22,23)24/h4-6,10,13-14,17-19,25H,7-9,11-12H2,1-3H3,(H,26,28)/t14-,17+,18+,19+/m1/s1
InChIKeyCWTKVSCFWMKSKV-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)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66997229) is (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-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-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-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(c3cccc(SC(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is CWTKVSCFWMKSKV-FCLVOEFKSA-N. The full InChI is InChI=1S/C21H30F3N3OS/c1-13(2)9-19(25-3)20(28)26-18-8-7-14-11-27(12-17(14)18)15-5-4-6-16(10-15)29-21(22,23)24/h4-6,10,13-14,17-19,25H,7-9,11-12H2,1-3H3,(H,26,28)/t14-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide 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)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethylsulfanyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66997229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).