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

C21H30F3N3O3S — CID 91073995

IUPAC(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-4-13(2)19(25-3)20(28)26-18-10-5-14-11-27(12-17(14)18)31(29,30)16-8-6-15(7-9-16)21(22,23)24/h6-9,13-14,17-19,25H,4-5,10-12H2,1-3H3,(H,26,28)/t13-,14-,17+,18+,19-/m0/s1
InChIKeySUMBLOLXNUHCMS-JCTKKGROSA-N
MW461.55 g/mol
LogP2.85
Rot. Bonds7

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

(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide (PubChem CID 91073995) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
PubChem CID91073995
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-4-13(2)19(25-3)20(28)26-18-10-5-14-11-27(12-17(14)18)31(29,30)16-8-6-15(7-9-16)21(22,23)24/h6-9,13-14,17-19,25H,4-5,10-12H2,1-3H3,(H,26,28)/t13-,14-,17+,18+,19-/m0/s1
InChIKeySUMBLOLXNUHCMS-JCTKKGROSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide (CID 91073995) is (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide is CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21.
What is the InChIKey of (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
The InChIKey is SUMBLOLXNUHCMS-JCTKKGROSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-4-13(2)19(25-3)20(28)26-18-10-5-14-11-27(12-17(14)18)31(29,30)16-8-6-15(7-9-16)21(22,23)24/h6-9,13-14,17-19,25H,4-5,10-12H2,1-3H3,(H,26,28)/t13-,14-,17+,18+,19-/m0/s1.
What are the key properties of (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide has a molecular weight of 461.55 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 91073995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).