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

C21H30F3N3O3S — CID 66590691

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
SMILESCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-3-4-19(25-2)20(28)26-18-10-7-15-11-27(12-17(15)18)31(29,30)13-14-5-8-16(9-6-14)21(22,23)24/h5-6,8-9,15,17-19,25H,3-4,7,10-13H2,1-2H3,(H,26,28)/t15-,17+,18+,19+/m1/s1
InChIKeyJTRSAVXFEPCZRV-BVBHFADKSA-N
MW461.55 g/mol
LogP2.75
Rot. Bonds8

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

(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide (PubChem CID 66590691) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
PubChem CID66590691
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
SMILESCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-3-4-19(25-2)20(28)26-18-10-7-15-11-27(12-17(15)18)31(29,30)13-14-5-8-16(9-6-14)21(22,23)24/h5-6,8-9,15,17-19,25H,3-4,7,10-13H2,1-2H3,(H,26,28)/t15-,17+,18+,19+/m1/s1
InChIKeyJTRSAVXFEPCZRV-BVBHFADKSA-N
XLogP2.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide (CID 66590691) is (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide is CCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
The InChIKey is JTRSAVXFEPCZRV-BVBHFADKSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-3-4-19(25-2)20(28)26-18-10-7-15-11-27(12-17(15)18)31(29,30)13-14-5-8-16(9-6-14)21(22,23)24/h5-6,8-9,15,17-19,25H,3-4,7,10-13H2,1-2H3,(H,26,28)/t15-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide has a molecular weight of 461.55 g/mol, XLogP of 2.75, 8 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]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide is sourced from PubChem (CID 66590691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).