4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide

C29H32Br2F2N2O3 — CID 158048196

About 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide

4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide (PubChem CID 158048196) has the molecular formula C29H32Br2F2N2O3 and a molecular weight of 654.39 g/mol. Its IUPAC name is 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
• PubChem CID: 158048196
• Molecular Formula: C29H32Br2F2N2O3
• Molecular Weight: 654.39 g/mol
• Exact Mass: 652.07
• IUPAC Name: 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
• SMILES: CC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCC(c5cc(Br)c(O)c(Br)c5)CC4)C[C@@H]23)c1
• InChI: InChI=1S/C29H32Br2F2N2O3/c1-29(32,33)18-3-2-4-19(13-18)34-26(37)10-9-25(36)27-21-14-35(15-22(21)27)20-7-5-16(6-8-20)17-11-23(30)28(38)24(31)12-17/h2-4,11-13,16,20-22,27,38H,5-10,14-15H2,1H3,(H,34,37)/t16?,20?,21-,22+,27?
• InChIKey: DBVRKOUCGZHLPT-DHTLDTNNSA-N
• XLogP: 7.22
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.39
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?

The IUPAC name of 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide (CID 158048196) is 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide.

What is the SMILES notation for 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?

The canonical SMILES for 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide is CC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCC(c5cc(Br)c(O)c(Br)c5)CC4)C[C@@H]23)c1.

What is the InChIKey of 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?

The InChIKey is DBVRKOUCGZHLPT-DHTLDTNNSA-N. The full InChI is InChI=1S/C29H32Br2F2N2O3/c1-29(32,33)18-3-2-4-19(13-18)34-26(37)10-9-25(36)27-21-14-35(15-22(21)27)20-7-5-16(6-8-20)17-11-23(30)28(38)24(31)12-17/h2-4,11-13,16,20-22,27,38H,5-10,14-15H2,1H3,(H,34,37)/t16?,20?,21-,22+,27?.

What are the key properties of 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?

4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide has a molecular weight of 654.39 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 158048196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).