4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide

C33H42F2N4O — CID 50942878

IUPAC4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C33H42F2N4O/c1-23-37-29-10-6-7-11-30(29)39(23)28-20-26-12-13-27(21-28)38(26)19-18-32(2,25-8-4-3-5-9-25)22-36-31(40)24-14-16-33(34,35)17-15-24/h3-11,24,26-28H,12-22H2,1-2H3,(H,36,40)/t26-,27+,28?,32?
InChIKeyCVHWQXDNAXTQFI-MSWALSAKSA-N
MW548.72 g/mol
LogP6.80
Rot. Bonds8

About 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide (PubChem CID 50942878) has the molecular formula C33H42F2N4O and a molecular weight of 548.72 g/mol. Its IUPAC name is 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide
PubChem CID50942878
Molecular FormulaC33H42F2N4O
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C33H42F2N4O/c1-23-37-29-10-6-7-11-30(29)39(23)28-20-26-12-13-27(21-28)38(26)19-18-32(2,25-8-4-3-5-9-25)22-36-31(40)24-14-16-33(34,35)17-15-24/h3-11,24,26-28H,12-22H2,1-2H3,(H,36,40)/t26-,27+,28?,32?
InChIKeyCVHWQXDNAXTQFI-MSWALSAKSA-N
XLogP6.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide (CID 50942878) is 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(C)(CNC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
The InChIKey is CVHWQXDNAXTQFI-MSWALSAKSA-N. The full InChI is InChI=1S/C33H42F2N4O/c1-23-37-29-10-6-7-11-30(29)39(23)28-20-26-12-13-27(21-28)38(26)19-18-32(2,25-8-4-3-5-9-25)22-36-31(40)24-14-16-33(34,35)17-15-24/h3-11,24,26-28H,12-22H2,1-2H3,(H,36,40)/t26-,27+,28?,32?.
What are the key properties of 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide has a molecular weight of 548.72 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 50942878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).