(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

C23H34F3N3O3S — CID 68573974

IUPAC(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
SMILESCCN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C23H34F3N3O3S/c1-5-27-20(12-22(2,3)4)21(30)28-19-11-6-15-13-29(14-18(15)19)33(31,32)17-9-7-16(8-10-17)23(24,25)26/h7-10,15,18-20,27H,5-6,11-14H2,1-4H3,(H,28,30)/t15-,18+,19+,20+/m1/s1
InChIKeyOONNSAGNBXOPBZ-TTYHFUOFSA-N
MW489.60 g/mol
LogP3.63
Rot. Bonds7

About (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

(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 (PubChem CID 68573974) has the molecular formula C23H34F3N3O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68573974
Molecular FormulaC23H34F3N3O3S
Molecular Weight489.60 g/mol
Exact Mass489.23
IUPAC Name(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
SMILESCCN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C23H34F3N3O3S/c1-5-27-20(12-22(2,3)4)21(30)28-19-11-6-15-13-29(14-18(15)19)33(31,32)17-9-7-16(8-10-17)23(24,25)26/h7-10,15,18-20,27H,5-6,11-14H2,1-4H3,(H,28,30)/t15-,18+,19+,20+/m1/s1
InChIKeyOONNSAGNBXOPBZ-TTYHFUOFSA-N
XLogP3.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN[C@@H](CC(C)(C)C)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)-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?
The InChIKey is OONNSAGNBXOPBZ-TTYHFUOFSA-N. The full InChI is InChI=1S/C23H34F3N3O3S/c1-5-27-20(12-22(2,3)4)21(30)28-19-11-6-15-13-29(14-18(15)19)33(31,32)17-9-7-16(8-10-17)23(24,25)26/h7-10,15,18-20,27H,5-6,11-14H2,1-4H3,(H,28,30)/t15-,18+,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.60 g/mol, XLogP of 3.63, 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-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-4,4-dimethylpentanamide is sourced from PubChem (CID 68573974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).