[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone

C23H27F3N2O2 — CID 67620790

IUPAC[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC1c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C23H27F3N2O2/c24-23(25,26)16-5-3-4-15(12-16)18-13-19(18)21(29)28-17-8-6-14(7-9-17)20(28)22(30)27-10-1-2-11-27/h3-5,12,14,17-20H,1-2,6-11,13H2/t14?,17?,18?,19?,20-/m0/s1
InChIKeyNYESJNSEALKTLB-QDWJEAGASA-N
MW420.48 g/mol
LogP4.20
Rot. Bonds3

About [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone

[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 67620790) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID67620790
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC1c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C23H27F3N2O2/c24-23(25,26)16-5-3-4-15(12-16)18-13-19(18)21(29)28-17-8-6-14(7-9-17)20(28)22(30)27-10-1-2-11-27/h3-5,12,14,17-20H,1-2,6-11,13H2/t14?,17?,18?,19?,20-/m0/s1
InChIKeyNYESJNSEALKTLB-QDWJEAGASA-N
XLogP4.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119561835
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86937419
[(3R)-3-methoxypiperidin-1-yl]-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97212252
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
pyrrolidin-1-yl-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
CID 42680057
(2R)-1-[(1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 124703025
(2S)-1-[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119365687
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119544756
[4-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119518806
[(3R)-3-methylpiperazin-1-yl]-[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124620612
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 120996310
[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119663068

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 67620790) is [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC1c1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is NYESJNSEALKTLB-QDWJEAGASA-N. The full InChI is InChI=1S/C23H27F3N2O2/c24-23(25,26)16-5-3-4-15(12-16)18-13-19(18)21(29)28-17-8-6-14(7-9-17)20(28)22(30)27-10-1-2-11-27/h3-5,12,14,17-20H,1-2,6-11,13H2/t14?,17?,18?,19?,20-/m0/s1.
What are the key properties of [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 420.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 67620790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).