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

C19H28F3N3OS — CID 66997534

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccsc3C(F)(F)F)C[C@@H]21
InChIInChI=1S/C19H28F3N3OS/c1-11(2)8-15(23-3)18(26)24-14-5-4-12-9-25(10-13(12)14)16-6-7-27-17(16)19(20,21)22/h6-7,11-15,23H,4-5,8-10H2,1-3H3,(H,24,26)/t12-,13+,14+,15+/m1/s1
InChIKeyWKFHCTWMDPWNNM-QPSCCSFWSA-N
MW403.51 g/mol
LogP3.73
Rot. Bonds6

About (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66997534) has the molecular formula C19H28F3N3OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66997534
Molecular FormulaC19H28F3N3OS
Molecular Weight403.51 g/mol
Exact Mass403.19
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccsc3C(F)(F)F)C[C@@H]21
InChIInChI=1S/C19H28F3N3OS/c1-11(2)8-15(23-3)18(26)24-14-5-4-12-9-25(10-13(12)14)16-6-7-27-17(16)19(20,21)22/h6-7,11-15,23H,4-5,8-10H2,1-3H3,(H,24,26)/t12-,13+,14+,15+/m1/s1
InChIKeyWKFHCTWMDPWNNM-QPSCCSFWSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66997534) is (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccsc3C(F)(F)F)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is WKFHCTWMDPWNNM-QPSCCSFWSA-N. The full InChI is InChI=1S/C19H28F3N3OS/c1-11(2)8-15(23-3)18(26)24-14-5-4-12-9-25(10-13(12)14)16-6-7-27-17(16)19(20,21)22/h6-7,11-15,23H,4-5,8-10H2,1-3H3,(H,24,26)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 403.51 g/mol, XLogP of 3.73, 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-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66997534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).