N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide

C37H50FN5O2 — CID 68679108

IUPACN-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide
SMILESCCC(NC(=O)C(C)(C)C)C(=O)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
InChIInChI=1S/C37H50FN5O2/c1-6-31(40-35(45)36(3,4)5)34(44)41-19-16-37(17-20-41,26-10-9-11-27(38)22-26)18-21-42-28-14-15-29(42)24-30(23-28)43-25(2)39-32-12-7-8-13-33(32)43/h7-13,22,28-31H,6,14-21,23-24H2,1-5H3,(H,40,45)
InChIKeyMIWKTKPIILOAGW-UHFFFAOYSA-N
MW615.84 g/mol
LogP6.54
Rot. Bonds8

About N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide

N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide (PubChem CID 68679108) has the molecular formula C37H50FN5O2 and a molecular weight of 615.84 g/mol. Its IUPAC name is N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide
PubChem CID68679108
Molecular FormulaC37H50FN5O2
Molecular Weight615.84 g/mol
Exact Mass615.39
IUPAC NameN-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide
SMILESCCC(NC(=O)C(C)(C)C)C(=O)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
InChIInChI=1S/C37H50FN5O2/c1-6-31(40-35(45)36(3,4)5)34(44)41-19-16-37(17-20-41,26-10-9-11-27(38)22-26)18-21-42-28-14-15-29(42)24-30(23-28)43-25(2)39-32-12-7-8-13-33(32)43/h7-13,22,28-31H,6,14-21,23-24H2,1-5H3,(H,40,45)
InChIKeyMIWKTKPIILOAGW-UHFFFAOYSA-N
XLogP6.54
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide (CID 68679108) is N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide is CCC(NC(=O)C(C)(C)C)C(=O)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1.
What is the InChIKey of N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is MIWKTKPIILOAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN5O2/c1-6-31(40-35(45)36(3,4)5)34(44)41-19-16-37(17-20-41,26-10-9-11-27(38)22-26)18-21-42-28-14-15-29(42)24-30(23-28)43-25(2)39-32-12-7-8-13-33(32)43/h7-13,22,28-31H,6,14-21,23-24H2,1-5H3,(H,40,45).
What are the key properties of N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 615.84 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-1-oxobutan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 68679108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).