N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide

C23H31F3N2O2 — CID 146118406

IUPACN-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1[C@@H]2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C[C@@H]1C
InChIInChI=1S/C23H31F3N2O2/c1-4-16(5-2)22(30)27-12-19-14(3)10-20-18(19)11-21(29)28(20)13-15-6-8-17(9-7-15)23(24,25)26/h6-9,14,16,18-20H,4-5,10-13H2,1-3H3,(H,27,30)/t14-,18-,19+,20+/m0/s1
InChIKeyJAQOROUJVJGDHO-VVHHDAOASA-N
MW424.51 g/mol
LogP4.63
Rot. Bonds7

About N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide

N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide (PubChem CID 146118406) has the molecular formula C23H31F3N2O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide
PubChem CID146118406
Molecular FormulaC23H31F3N2O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC NameN-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1[C@@H]2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C[C@@H]1C
InChIInChI=1S/C23H31F3N2O2/c1-4-16(5-2)22(30)27-12-19-14(3)10-20-18(19)11-21(29)28(20)13-15-6-8-17(9-7-15)23(24,25)26/h6-9,14,16,18-20H,4-5,10-13H2,1-3H3,(H,27,30)/t14-,18-,19+,20+/m0/s1
InChIKeyJAQOROUJVJGDHO-VVHHDAOASA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide?
The IUPAC name of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide (CID 146118406) is N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide.
What is the SMILES notation for N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide?
The canonical SMILES for N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide is CCC(CC)C(=O)NC[C@H]1[C@@H]2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C[C@@H]1C.
What is the InChIKey of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide?
The InChIKey is JAQOROUJVJGDHO-VVHHDAOASA-N. The full InChI is InChI=1S/C23H31F3N2O2/c1-4-16(5-2)22(30)27-12-19-14(3)10-20-18(19)11-21(29)28(20)13-15-6-8-17(9-7-15)23(24,25)26/h6-9,14,16,18-20H,4-5,10-13H2,1-3H3,(H,27,30)/t14-,18-,19+,20+/m0/s1.
What are the key properties of N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide?
N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide has a molecular weight of 424.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 146118406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).