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

C25H31FN2O — CID 46213243

IUPACN-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21)c1ccccc1
InChIInChI=1S/C25H31FN2O/c1-17(2)24(19-6-4-3-5-7-19)25(29)27-23-13-10-20-15-28(16-22(20)23)14-18-8-11-21(26)12-9-18/h3-9,11-12,17,20,22-24H,10,13-16H2,1-2H3,(H,27,29)/t20-,22+,23+,24?/m1/s1
InChIKeyQLPJZODWUAYBHI-JDMZLTFJSA-N
MW394.53 g/mol
LogP4.59
Rot. Bonds6

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

N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (PubChem CID 46213243) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
PubChem CID46213243
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC NameN-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCC(C)C(C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21)c1ccccc1
InChIInChI=1S/C25H31FN2O/c1-17(2)24(19-6-4-3-5-7-19)25(29)27-23-13-10-20-15-28(16-22(20)23)14-18-8-11-21(26)12-9-18/h3-9,11-12,17,20,22-24H,10,13-16H2,1-2H3,(H,27,29)/t20-,22+,23+,24?/m1/s1
InChIKeyQLPJZODWUAYBHI-JDMZLTFJSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[(3ar,6s,6as)-1-(N-Methyl-L-Alanyl-3-Methyl-L-Valyl)octahydrocyclopenta[b]pyrrol-6-Yl]-2,2-Diphenylacetamide
CID 25195345
N-[1-(4-Fluoro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 9797419
N-[1-(3-Fluoro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 9840310
N-[1-(2-Fluoro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 9883820
N-(1-benzylpiperidin-4-yl)-2-(2-fluorophenyl)acetamide
CID 9927364
N-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)acetamide
CID 10592242
N-(1-Benzyl-piperidin-4-yl)-2-(3-fluoro-phenyl)-acetamide
CID 10616126
2,2-dicyclohexyl-N-{(3aS,4S,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213054
N-[(3aS,4S,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213110
N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclopentyl-2-phenylacetamide
CID 46213365
2,2-diphenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213687
2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The IUPAC name of N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (CID 46213243) is N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.
What is the SMILES notation for N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The canonical SMILES for N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is CC(C)C(C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21)c1ccccc1.
What is the InChIKey of N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The InChIKey is QLPJZODWUAYBHI-JDMZLTFJSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-17(2)24(19-6-4-3-5-7-19)25(29)27-23-13-10-20-15-28(16-22(20)23)14-18-8-11-21(26)12-9-18/h3-9,11-12,17,20,22-24H,10,13-16H2,1-2H3,(H,27,29)/t20-,22+,23+,24?/m1/s1.
What are the key properties of N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide has a molecular weight of 394.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 46213243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).