4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide

C36H42FN5O3S — CID 45485539

IUPAC4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(F)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C36H42FN5O3S/c1-24-39-32-9-5-6-10-33(32)42(24)30-22-28-12-13-29(23-30)41(28)20-19-36(26-7-3-2-4-8-26)17-15-27(16-18-36)40-35(43)25-11-14-31(37)34(21-25)46(38,44)45/h2-11,14,21,27-30H,12-13,15-20,22-23H2,1H3,(H,40,43)(H2,38,44,45)/t27?,28-,29+,30?,36?
InChIKeyUGLVIKJMMLMSFT-JCFHWOMISA-N
MW643.83 g/mol
LogP6.00
Rot. Bonds8

About 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide

4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide (PubChem CID 45485539) has the molecular formula C36H42FN5O3S and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide
PubChem CID45485539
Molecular FormulaC36H42FN5O3S
Molecular Weight643.83 g/mol
Exact Mass643.30
IUPAC Name4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(F)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C36H42FN5O3S/c1-24-39-32-9-5-6-10-33(32)42(24)30-22-28-12-13-29(23-30)41(28)20-19-36(26-7-3-2-4-8-26)17-15-27(16-18-36)40-35(43)25-11-14-31(37)34(21-25)46(38,44)45/h2-11,14,21,27-30H,12-13,15-20,22-23H2,1H3,(H,40,43)(H2,38,44,45)/t27?,28-,29+,30?,36?
InChIKeyUGLVIKJMMLMSFT-JCFHWOMISA-N
XLogP6.00
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
The IUPAC name of 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide (CID 45485539) is 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(F)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
The InChIKey is UGLVIKJMMLMSFT-JCFHWOMISA-N. The full InChI is InChI=1S/C36H42FN5O3S/c1-24-39-32-9-5-6-10-33(32)42(24)30-22-28-12-13-29(23-30)41(28)20-19-36(26-7-3-2-4-8-26)17-15-27(16-18-36)40-35(43)25-11-14-31(37)34(21-25)46(38,44)45/h2-11,14,21,27-30H,12-13,15-20,22-23H2,1H3,(H,40,43)(H2,38,44,45)/t27?,28-,29+,30?,36?.
What are the key properties of 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide has a molecular weight of 643.83 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide is sourced from PubChem (CID 45485539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).