N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

C22H27F3N4O2 — CID 46231077

IUPACN-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCCN1C[C@H]2CC(N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIInChI=1S/C22H27F3N4O2/c1-3-28-11-16-8-18(9-17(16)12-28)29(21(30)20-13-27(2)14-26-20)10-15-5-4-6-19(7-15)31-22(23,24)25/h4-7,13-14,16-18H,3,8-12H2,1-2H3/t16-,17+,18?
InChIKeyMCVXWPPVTYUESA-JWTNVVGKSA-N
MW436.48 g/mol
LogP3.69
Rot. Bonds6

About N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 46231077) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
PubChem CID46231077
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCCN1C[C@H]2CC(N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIInChI=1S/C22H27F3N4O2/c1-3-28-11-16-8-18(9-17(16)12-28)29(21(30)20-13-27(2)14-26-20)10-15-5-4-6-19(7-15)31-22(23,24)25/h4-7,13-14,16-18H,3,8-12H2,1-2H3/t16-,17+,18?
InChIKeyMCVXWPPVTYUESA-JWTNVVGKSA-N
XLogP3.69
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (CID 46231077) is N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is CCN1C[C@H]2CC(N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is MCVXWPPVTYUESA-JWTNVVGKSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-3-28-11-16-8-18(9-17(16)12-28)29(21(30)20-13-27(2)14-26-20)10-15-5-4-6-19(7-15)31-22(23,24)25/h4-7,13-14,16-18H,3,8-12H2,1-2H3/t16-,17+,18?.
What are the key properties of N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 46231077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).