2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one

C32H42FN5O — CID 68677086

IUPAC2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
InChIInChI=1S/C32H42FN5O/c1-3-28(34)31(39)36-16-13-32(14-17-36,23-7-6-8-24(33)19-23)15-18-37-25-11-12-26(37)21-27(20-25)38-22(2)35-29-9-4-5-10-30(29)38/h4-10,19,25-28H,3,11-18,20-21,34H2,1-2H3
InChIKeyWSHVSDXDMDVHSQ-UHFFFAOYSA-N
MW531.72 g/mol
LogP5.34
Rot. Bonds7

About 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one

2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one (PubChem CID 68677086) has the molecular formula C32H42FN5O and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one
PubChem CID68677086
Molecular FormulaC32H42FN5O
Molecular Weight531.72 g/mol
Exact Mass531.34
IUPAC Name2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
InChIInChI=1S/C32H42FN5O/c1-3-28(34)31(39)36-16-13-32(14-17-36,23-7-6-8-24(33)19-23)15-18-37-25-11-12-26(37)21-27(20-25)38-22(2)35-29-9-4-5-10-30(29)38/h4-10,19,25-28H,3,11-18,20-21,34H2,1-2H3
InChIKeyWSHVSDXDMDVHSQ-UHFFFAOYSA-N
XLogP5.34
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one (CID 68677086) is 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one is CCC(N)C(=O)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1.
What is the InChIKey of 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one?
The InChIKey is WSHVSDXDMDVHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O/c1-3-28(34)31(39)36-16-13-32(14-17-36,23-7-6-8-24(33)19-23)15-18-37-25-11-12-26(37)21-27(20-25)38-22(2)35-29-9-4-5-10-30(29)38/h4-10,19,25-28H,3,11-18,20-21,34H2,1-2H3.
What are the key properties of 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one?
2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one has a molecular weight of 531.72 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 68677086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).