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

C21H30F3N3O — CID 91040414

IUPAC(2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C21H30F3N3O/c1-13(2)8-18(25)20(28)26-19-7-6-15-11-27(12-17(15)19)10-14-4-3-5-16(9-14)21(22,23)24/h3-5,9,13,15,17-19H,6-8,10-12,25H2,1-2H3,(H,26,28)/t15-,17-,18+,19-/m1/s1
InChIKeyGRVPGDDRRONBAH-OQIJWPOYSA-N
MW397.49 g/mol
LogP3.41
Rot. Bonds6

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

(2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide (PubChem CID 91040414) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
PubChem CID91040414
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name(2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C21H30F3N3O/c1-13(2)8-18(25)20(28)26-19-7-6-15-11-27(12-17(15)19)10-14-4-3-5-16(9-14)21(22,23)24/h3-5,9,13,15,17-19H,6-8,10-12,25H2,1-2H3,(H,26,28)/t15-,17-,18+,19-/m1/s1
InChIKeyGRVPGDDRRONBAH-OQIJWPOYSA-N
XLogP3.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590781
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate
CID 66591120
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
CID 66590302
N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide
CID 90765386
N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
CID 90801528
tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 66590500
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-diphenylpropanamide
CID 66590279
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-morpholin-4-ylpentanamide
CID 54674156
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590970
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4,4-dimethyl-2-(methylamino)pentanamide
CID 91557545
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-propan-2-ylcarbamic acid
CID 66590594

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
The IUPAC name of (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide (CID 91040414) is (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
The InChIKey is GRVPGDDRRONBAH-OQIJWPOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-13(2)8-18(25)20(28)26-19-7-6-15-11-27(12-17(15)19)10-14-4-3-5-16(9-14)21(22,23)24/h3-5,9,13,15,17-19H,6-8,10-12,25H2,1-2H3,(H,26,28)/t15-,17-,18+,19-/m1/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide?
(2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide has a molecular weight of 397.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4-methylpentanamide is sourced from PubChem (CID 91040414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).