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

C21H30F3N3O3S — CID 66590464

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-(methylamino)hexanamide
SMILESCCCC[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/c1-3-4-5-19(25-2)20(28)26-18-11-6-14-12-27(13-17(14)18)31(29,30)16-9-7-15(8-10-16)21(22,23)24/h7-10,14,17-19,25H,3-6,11-13H2,1-2H3,(H,26,28)/t14-,17+,18+,19+/m1/s1
InChIKeyBFAXFMGLVFROAN-FCLVOEFKSA-N
MW461.55 g/mol
LogP3.00
Rot. Bonds8

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-(methylamino)hexanamide

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide (PubChem CID 66590464) 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]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide.

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-(methylamino)hexanamide
PubChem CID66590464
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
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-(methylamino)hexanamide
SMILESCCCC[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/c1-3-4-5-19(25-2)20(28)26-18-11-6-14-12-27(13-17(14)18)31(29,30)16-9-7-15(8-10-16)21(22,23)24/h7-10,14,17-19,25H,3-6,11-13H2,1-2H3,(H,26,28)/t14-,17+,18+,19+/m1/s1
InChIKeyBFAXFMGLVFROAN-FCLVOEFKSA-N
XLogP3.00
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 ≤ 53.00
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-(methylamino)hexanamide 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-(methylamino)hexanamide?
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-(methylamino)hexanamide (CID 66590464) 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-(methylamino)hexanamide.
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-(methylamino)hexanamide?
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-(methylamino)hexanamide is CCCC[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)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide?
The InChIKey is BFAXFMGLVFROAN-FCLVOEFKSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-3-4-5-19(25-2)20(28)26-18-11-6-14-12-27(13-17(14)18)31(29,30)16-9-7-15(8-10-16)21(22,23)24/h7-10,14,17-19,25H,3-6,11-13H2,1-2H3,(H,26,28)/t14-,17+,18+,19+/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-(methylamino)hexanamide?
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide has a molecular weight of 461.55 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-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide is sourced from PubChem (CID 66590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).