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

C21H32FN3O — CID 66590439

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C21H32FN3O/c1-14(2)10-20(21(23)26)24(3)19-9-6-16-12-25(13-18(16)19)11-15-4-7-17(22)8-5-15/h4-5,7-8,14,16,18-20H,6,9-13H2,1-3H3,(H2,23,26)/t16-,18+,19+,20+/m1/s1
InChIKeyOMZSHOXZCNMIMG-GTAWCEEGSA-N
MW361.50 g/mol
LogP2.87
Rot. Bonds7

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

(2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (PubChem CID 66590439) has the molecular formula C21H32FN3O and a molecular weight of 361.50 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
PubChem CID66590439
Molecular FormulaC21H32FN3O
Molecular Weight361.50 g/mol
Exact Mass361.25
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C21H32FN3O/c1-14(2)10-20(21(23)26)24(3)19-9-6-16-12-25(13-18(16)19)11-15-4-7-17(22)8-5-15/h4-5,7-8,14,16,18-20H,6,9-13H2,1-3H3,(H2,23,26)/t16-,18+,19+,20+/m1/s1
InChIKeyOMZSHOXZCNMIMG-GTAWCEEGSA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[[(3aR,4S,6aS)-2-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 66996961
3-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane
CID 177148488
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
(2S)-N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
CID 66590640
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
CID 66591248
(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]pentanamide
CID 123269993
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
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentanamide
CID 66590899
1-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 762838
(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
(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023606
N'-(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 75511156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (CID 66590439) is (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The InChIKey is OMZSHOXZCNMIMG-GTAWCEEGSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-14(2)10-20(21(23)26)24(3)19-9-6-16-12-25(13-18(16)19)11-15-4-7-17(22)8-5-15/h4-5,7-8,14,16,18-20H,6,9-13H2,1-3H3,(H2,23,26)/t16-,18+,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide has a molecular weight of 361.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 66590439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).