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

C21H30F3N3O3S — CID 66590692

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-amino-N-methylpentanamide
SMILESCCC[C@H](N)C(=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-3-4-18(25)20(28)26(2)19-10-7-15-11-27(12-17(15)19)31(29,30)13-14-5-8-16(9-6-14)21(22,23)24/h5-6,8-9,15,17-19H,3-4,7,10-13,25H2,1-2H3/t15-,17+,18+,19+/m1/s1
InChIKeyRABDUSBQFNTPEC-BVBHFADKSA-N
MW461.55 g/mol
LogP2.83
Rot. Bonds7

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-amino-N-methylpentanamide

(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-methylpentanamide (PubChem CID 66590692) 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-amino-N-methylpentanamide.

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-amino-N-methylpentanamide
PubChem CID66590692
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-amino-N-methylpentanamide
SMILESCCC[C@H](N)C(=O)N(C)[C@H]1CC[C@@H]2CN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C21H30F3N3O3S/c1-3-4-18(25)20(28)26(2)19-10-7-15-11-27(12-17(15)19)31(29,30)13-14-5-8-16(9-6-14)21(22,23)24/h5-6,8-9,15,17-19H,3-4,7,10-13,25H2,1-2H3/t15-,17+,18+,19+/m1/s1
InChIKeyRABDUSBQFNTPEC-BVBHFADKSA-N
XLogP2.83
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-amino-N-methylpentanamide 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-amino-N-methylpentanamide?
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-amino-N-methylpentanamide (CID 66590692) 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-amino-N-methylpentanamide.
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-amino-N-methylpentanamide?
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-amino-N-methylpentanamide is CCC[C@H](N)C(=O)N(C)[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-amino-N-methylpentanamide?
The InChIKey is RABDUSBQFNTPEC-BVBHFADKSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-3-4-18(25)20(28)26(2)19-10-7-15-11-27(12-17(15)19)31(29,30)13-14-5-8-16(9-6-14)21(22,23)24/h5-6,8-9,15,17-19H,3-4,7,10-13,25H2,1-2H3/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-amino-N-methylpentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-methylpentanamide has a molecular weight of 461.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 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-amino-N-methylpentanamide is sourced from PubChem (CID 66590692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).