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

C24H34F3N3O3S — CID 46213816

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-cyclohexyl-2-(methylamino)propanamide
SMILESCN[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/C24H34F3N3O3S/c1-28-22(13-16-5-3-2-4-6-16)23(31)29-21-12-7-17-14-30(15-20(17)21)34(32,33)19-10-8-18(9-11-19)24(25,26)27/h8-11,16-17,20-22,28H,2-7,12-15H2,1H3,(H,29,31)/t17-,20+,21+,22+/m1/s1
InChIKeyXAGXKKHSCRMKPW-MNAPGUCWSA-N
MW501.62 g/mol
LogP3.78
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]-3-cyclohexyl-2-(methylamino)propanamide

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-cyclohexyl-2-(methylamino)propanamide (PubChem CID 46213816) has the molecular formula C24H34F3N3O3S and a molecular weight of 501.62 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]-3-cyclohexyl-2-(methylamino)propanamide.

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]-3-cyclohexyl-2-(methylamino)propanamide
PubChem CID46213816
Molecular FormulaC24H34F3N3O3S
Molecular Weight501.62 g/mol
Exact Mass501.23
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]-3-cyclohexyl-2-(methylamino)propanamide
SMILESCN[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/C24H34F3N3O3S/c1-28-22(13-16-5-3-2-4-6-16)23(31)29-21-12-7-17-14-30(15-20(17)21)34(32,33)19-10-8-18(9-11-19)24(25,26)27/h8-11,16-17,20-22,28H,2-7,12-15H2,1H3,(H,29,31)/t17-,20+,21+,22+/m1/s1
InChIKeyXAGXKKHSCRMKPW-MNAPGUCWSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.78
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]-3-cyclohexyl-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-cyclohexyl-2-(methylamino)propanamide?
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]-3-cyclohexyl-2-(methylamino)propanamide (CID 46213816) is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-cyclohexyl-2-(methylamino)propanamide.
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]-3-cyclohexyl-2-(methylamino)propanamide?
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]-3-cyclohexyl-2-(methylamino)propanamide is CN[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]-3-cyclohexyl-2-(methylamino)propanamide?
The InChIKey is XAGXKKHSCRMKPW-MNAPGUCWSA-N. The full InChI is InChI=1S/C24H34F3N3O3S/c1-28-22(13-16-5-3-2-4-6-16)23(31)29-21-12-7-17-14-30(15-20(17)21)34(32,33)19-10-8-18(9-11-19)24(25,26)27/h8-11,16-17,20-22,28H,2-7,12-15H2,1H3,(H,29,31)/t17-,20+,21+,22+/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]-3-cyclohexyl-2-(methylamino)propanamide?
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-cyclohexyl-2-(methylamino)propanamide has a molecular weight of 501.62 g/mol, XLogP of 3.78, 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]-3-cyclohexyl-2-(methylamino)propanamide is sourced from PubChem (CID 46213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).