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

C22H31F4N3O — CID 66590002

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-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(Cc3ccc(F)c(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C22H31F4N3O/c1-13(2)8-20(27-3)21(30)28-19-7-5-15-11-29(12-16(15)19)10-14-4-6-18(23)17(9-14)22(24,25)26/h4,6,9,13,15-16,19-20,27H,5,7-8,10-12H2,1-3H3,(H,28,30)/t15-,16+,19+,20-/m0/s1
InChIKeyUDGUJKYMGXWWET-FIYPYCPBSA-N
MW429.50 g/mol
LogP3.81
Rot. Bonds7

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

(2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66590002) has the molecular formula C22H31F4N3O and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66590002
Molecular FormulaC22H31F4N3O
Molecular Weight429.50 g/mol
Exact Mass429.24
IUPAC Name(2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-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(Cc3ccc(F)c(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C22H31F4N3O/c1-13(2)8-20(27-3)21(30)28-19-7-5-15-11-29(12-16(15)19)10-14-4-6-18(23)17(9-14)22(24,25)26/h4,6,9,13,15-16,19-20,27H,5,7-8,10-12H2,1-3H3,(H,28,30)/t15-,16+,19+,20-/m0/s1
InChIKeyUDGUJKYMGXWWET-FIYPYCPBSA-N
XLogP3.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-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-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66590002) is (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-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-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-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(Cc3ccc(F)c(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is UDGUJKYMGXWWET-FIYPYCPBSA-N. The full InChI is InChI=1S/C22H31F4N3O/c1-13(2)8-20(27-3)21(30)28-19-7-5-15-11-29(12-16(15)19)10-14-4-6-18(23)17(9-14)22(24,25)26/h4,6,9,13,15-16,19-20,27H,5,7-8,10-12H2,1-3H3,(H,28,30)/t15-,16+,19+,20-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 429.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4R,6aR)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66590002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).