N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide

C32H34F2N4O3S — CID 52944082

IUPACN-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide
SMILESCc1nc2cc(F)ccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
InChIInChI=1S/C32H34F2N4O3S/c1-20-35-30-17-24(34)8-13-31(30)38(20)27-18-25-9-10-26(19-27)37(25)15-14-29(22-4-3-5-23(33)16-22)36-32(39)21-6-11-28(12-7-21)42(2,40)41/h3-8,11-13,16-17,25-27,29H,9-10,14-15,18-19H2,1-2H3,(H,36,39)/t25-,26+,27?,29-/m0/s1
InChIKeyIKICJZVVAWAZNQ-JYZUEOAFSA-N
MW592.71 g/mol
LogP5.76
Rot. Bonds8

About N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide

N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide (PubChem CID 52944082) has the molecular formula C32H34F2N4O3S and a molecular weight of 592.71 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide
PubChem CID52944082
Molecular FormulaC32H34F2N4O3S
Molecular Weight592.71 g/mol
Exact Mass592.23
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide
SMILESCc1nc2cc(F)ccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
InChIInChI=1S/C32H34F2N4O3S/c1-20-35-30-17-24(34)8-13-31(30)38(20)27-18-25-9-10-26(19-27)37(25)15-14-29(22-4-3-5-23(33)16-22)36-32(39)21-6-11-28(12-7-21)42(2,40)41/h3-8,11-13,16-17,25-27,29H,9-10,14-15,18-19H2,1-2H3,(H,36,39)/t25-,26+,27?,29-/m0/s1
InChIKeyIKICJZVVAWAZNQ-JYZUEOAFSA-N
XLogP5.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide (CID 52944082) is N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide is Cc1nc2cc(F)ccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
The InChIKey is IKICJZVVAWAZNQ-JYZUEOAFSA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-20-35-30-17-24(34)8-13-31(30)38(20)27-18-25-9-10-26(19-27)37(25)15-14-29(22-4-3-5-23(33)16-22)36-32(39)21-6-11-28(12-7-21)42(2,40)41/h3-8,11-13,16-17,25-27,29H,9-10,14-15,18-19H2,1-2H3,(H,36,39)/t25-,26+,27?,29-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide has a molecular weight of 592.71 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 52944082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).