(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-cyclohexylpropanamide

C23H32F3N3O3S — CID 46213817

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-amino-3-cyclohexylpropanamide
SMILESN[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C23H32F3N3O3S/c24-23(25,26)17-7-9-18(10-8-17)33(31,32)29-13-16-6-11-21(19(16)14-29)28-22(30)20(27)12-15-4-2-1-3-5-15/h7-10,15-16,19-21H,1-6,11-14,27H2,(H,28,30)/t16-,19+,20+,21+/m1/s1
InChIKeyYZTBBGZTFCBLAL-SEVLPDGMSA-N
MW487.59 g/mol
LogP3.52
Rot. Bonds6

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-amino-3-cyclohexylpropanamide

(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-cyclohexylpropanamide (PubChem CID 46213817) has the molecular formula C23H32F3N3O3S and a molecular weight of 487.59 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-amino-3-cyclohexylpropanamide.

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-amino-3-cyclohexylpropanamide
PubChem CID46213817
Molecular FormulaC23H32F3N3O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
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-amino-3-cyclohexylpropanamide
SMILESN[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C23H32F3N3O3S/c24-23(25,26)17-7-9-18(10-8-17)33(31,32)29-13-16-6-11-21(19(16)14-29)28-22(30)20(27)12-15-4-2-1-3-5-15/h7-10,15-16,19-21H,1-6,11-14,27H2,(H,28,30)/t16-,19+,20+,21+/m1/s1
InChIKeyYZTBBGZTFCBLAL-SEVLPDGMSA-N
XLogP3.52
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.52
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-amino-3-cyclohexylpropanamide 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-amino-3-cyclohexylpropanamide?
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-amino-3-cyclohexylpropanamide (CID 46213817) 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-amino-3-cyclohexylpropanamide.
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-amino-3-cyclohexylpropanamide?
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-amino-3-cyclohexylpropanamide is N[C@@H](CC1CCCCC1)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-amino-3-cyclohexylpropanamide?
The InChIKey is YZTBBGZTFCBLAL-SEVLPDGMSA-N. The full InChI is InChI=1S/C23H32F3N3O3S/c24-23(25,26)17-7-9-18(10-8-17)33(31,32)29-13-16-6-11-21(19(16)14-29)28-22(30)20(27)12-15-4-2-1-3-5-15/h7-10,15-16,19-21H,1-6,11-14,27H2,(H,28,30)/t16-,19+,20+,21+/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-amino-3-cyclohexylpropanamide?
(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-cyclohexylpropanamide has a molecular weight of 487.59 g/mol, XLogP of 3.52, 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]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3-cyclohexylpropanamide is sourced from PubChem (CID 46213817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).