2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide

C37H43F2N5O — CID 10326415

IUPAC2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)C(c1ccc(F)cc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
InChIInChI=1S/C37H43F2N5O/c1-25-41-33-8-3-4-9-34(33)44(25)32-23-30-14-15-31(24-32)43(30)21-18-37(27-6-5-7-29(39)22-27)16-19-42(20-17-37)35(36(45)40-2)26-10-12-28(38)13-11-26/h3-13,22,30-32,35H,14-21,23-24H2,1-2H3,(H,40,45)/t30-,31+,32?,35?
InChIKeyPQNRXPGROMBFLT-HXWMYPCCSA-N
MW611.78 g/mol
LogP6.70
Rot. Bonds8

About 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide

2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 10326415) has the molecular formula C37H43F2N5O and a molecular weight of 611.78 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide
PubChem CID10326415
Molecular FormulaC37H43F2N5O
Molecular Weight611.78 g/mol
Exact Mass611.34
IUPAC Name2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)C(c1ccc(F)cc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1
InChIInChI=1S/C37H43F2N5O/c1-25-41-33-8-3-4-9-34(33)44(25)32-23-30-14-15-31(24-32)43(30)21-18-37(27-6-5-7-29(39)22-27)16-19-42(20-17-37)35(36(45)40-2)26-10-12-28(38)13-11-26/h3-13,22,30-32,35H,14-21,23-24H2,1-2H3,(H,40,45)/t30-,31+,32?,35?
InChIKeyPQNRXPGROMBFLT-HXWMYPCCSA-N
XLogP6.70
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide (CID 10326415) is 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)C(c1ccc(F)cc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2cccc(F)c2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is PQNRXPGROMBFLT-HXWMYPCCSA-N. The full InChI is InChI=1S/C37H43F2N5O/c1-25-41-33-8-3-4-9-34(33)44(25)32-23-30-14-15-31(24-32)43(30)21-18-37(27-6-5-7-29(39)22-27)16-19-42(20-17-37)35(36(45)40-2)26-10-12-28(38)13-11-26/h3-13,22,30-32,35H,14-21,23-24H2,1-2H3,(H,40,45)/t30-,31+,32?,35?.
What are the key properties of 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide?
2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 611.78 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 10326415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).