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

C22H32F3N3O3S — CID 66590948

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C22H32F3N3O3S/c1-14(2)9-20(27-32(3,30)31)21(29)26-19-8-7-16-12-28(13-18(16)19)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20,27H,7-9,11-13H2,1-3H3,(H,26,29)/t16-,18+,19+,20-/m0/s1
InChIKeyQREVORLPMDBERU-NBYUQASBSA-N
MW475.58 g/mol
LogP3.00
Rot. Bonds8

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

(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-4-methylpentanamide (PubChem CID 66590948) has the molecular formula C22H32F3N3O3S and a molecular weight of 475.58 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]-2-(methanesulfonamido)-4-methylpentanamide.

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]-2-(methanesulfonamido)-4-methylpentanamide
PubChem CID66590948
Molecular FormulaC22H32F3N3O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
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]-2-(methanesulfonamido)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C22H32F3N3O3S/c1-14(2)9-20(27-32(3,30)31)21(29)26-19-8-7-16-12-28(13-18(16)19)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20,27H,7-9,11-13H2,1-3H3,(H,26,29)/t16-,18+,19+,20-/m0/s1
InChIKeyQREVORLPMDBERU-NBYUQASBSA-N
XLogP3.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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]-2-(methanesulfonamido)-4-methylpentanamide?
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]-2-(methanesulfonamido)-4-methylpentanamide (CID 66590948) is (2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-4-methylpentanamide.
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]-2-(methanesulfonamido)-4-methylpentanamide?
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]-2-(methanesulfonamido)-4-methylpentanamide is CC(C)C[C@H](NS(C)(=O)=O)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]-2-(methanesulfonamido)-4-methylpentanamide?
The InChIKey is QREVORLPMDBERU-NBYUQASBSA-N. The full InChI is InChI=1S/C22H32F3N3O3S/c1-14(2)9-20(27-32(3,30)31)21(29)26-19-8-7-16-12-28(13-18(16)19)11-15-5-4-6-17(10-15)22(23,24)25/h4-6,10,14,16,18-20,27H,7-9,11-13H2,1-3H3,(H,26,29)/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]-2-(methanesulfonamido)-4-methylpentanamide?
(2S)-N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-4-methylpentanamide has a molecular weight of 475.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-(methanesulfonamido)-4-methylpentanamide is sourced from PubChem (CID 66590948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).