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

C22H32F3N3O3S — CID 46213300

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C22H32F3N3O3S/c1-21(2,3)19(27-32(4,30)31)20(29)26-18-10-7-15-12-28(13-17(15)18)11-14-5-8-16(9-6-14)22(23,24)25/h5-6,8-9,15,17-19,27H,7,10-13H2,1-4H3,(H,26,29)/t15-,17+,18+,19-/m1/s1
InChIKeyYRZXCRUBDJYRFH-XGXHKWSGSA-N
MW475.58 g/mol
LogP3.00
Rot. Bonds6

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

(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (PubChem CID 46213300) has the molecular formula C22H32F3N3O3S and a molecular weight of 475.58 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
PubChem CID46213300
Molecular FormulaC22H32F3N3O3S
Molecular Weight475.58 g/mol
Exact Mass475.21
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C22H32F3N3O3S/c1-21(2,3)19(27-32(4,30)31)20(29)26-18-10-7-15-12-28(13-17(15)18)11-14-5-8-16(9-6-14)22(23,24)25/h5-6,8-9,15,17-19,27H,7,10-13H2,1-4H3,(H,26,29)/t15-,17+,18+,19-/m1/s1
InChIKeyYRZXCRUBDJYRFH-XGXHKWSGSA-N
XLogP3.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide with MolForge

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Related Compounds

(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide
CID 66590331
4-methyl-N1-((3aR,4S,6aS)-2-{[4-(trifluoromethyl)phenyl]sulfonyl}octahydrocyclopenta[c]pyrrol-4-yl)-L-leucinamide
CID 66590494
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-4,4-dimethylpentanamide
CID 68573974
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4,4-dimethyl-2-(methylamino)pentanamide
CID 71819113
N2-isopropyl-4-methyl-N1-((3aR,4S,6aS)-2-{[4-(trifluoromethyl)phenyl]sulfonyl}octahydrocyclopenta[c]pyrrol-4-yl)-L-leucinamide
CID 71819115
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590600
(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
N2-methyl-N1-{(3aS,4R,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}-L-leucinamide
CID 66591069
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-propan-2-ylbutanamide
CID 54674155
(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide
CID 54674309
N-[(3aR,4S,6aS)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 54674930
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide
CID 66589960

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (CID 46213300) is (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The InChIKey is YRZXCRUBDJYRFH-XGXHKWSGSA-N. The full InChI is InChI=1S/C22H32F3N3O3S/c1-21(2,3)19(27-32(4,30)31)20(29)26-18-10-7-15-12-28(13-17(15)18)11-14-5-8-16(9-6-14)22(23,24)25/h5-6,8-9,15,17-19,27H,7,10-13H2,1-4H3,(H,26,29)/t15-,17+,18+,19-/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide has a molecular weight of 475.58 g/mol, XLogP of 3.00, 6 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-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is sourced from PubChem (CID 46213300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).