N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide

C45H60F4N8O6 — CID 91036451

IUPACN,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide
SMILESCOC(CC(=O)NC1CCC(CCN2CCN(c3noc4c(F)cc(F)cc34)CC2)CC1)C(OC)C(=O)NC1CCC(CCN2CCN(c3noc4c(F)cc(F)cc34)CC2)CC1
InChIInChI=1S/C45H60F4N8O6/c1-60-38(27-39(58)50-32-7-3-28(4-8-32)11-13-54-15-19-56(20-16-54)43-34-23-30(46)25-36(48)40(34)62-52-43)42(61-2)45(59)51-33-9-5-29(6-10-33)12-14-55-17-21-57(22-18-55)44-35-24-31(47)26-37(49)41(35)63-53-44/h23-26,28-29,32-33,38,42H,3-22,27H2,1-2H3,(H,50,58)(H,51,59)
InChIKeyVXVCSUPJARMXCN-UHFFFAOYSA-N
MW885.02 g/mol
LogP6.02
Rot. Bonds16

About N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide

N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide (PubChem CID 91036451) has the molecular formula C45H60F4N8O6 and a molecular weight of 885.02 g/mol. Its IUPAC name is N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide
PubChem CID91036451
Molecular FormulaC45H60F4N8O6
Molecular Weight885.02 g/mol
Exact Mass884.46
IUPAC NameN,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide
SMILESCOC(CC(=O)NC1CCC(CCN2CCN(c3noc4c(F)cc(F)cc34)CC2)CC1)C(OC)C(=O)NC1CCC(CCN2CCN(c3noc4c(F)cc(F)cc34)CC2)CC1
InChIInChI=1S/C45H60F4N8O6/c1-60-38(27-39(58)50-32-7-3-28(4-8-32)11-13-54-15-19-56(20-16-54)43-34-23-30(46)25-36(48)40(34)62-52-43)42(61-2)45(59)51-33-9-5-29(6-10-33)12-14-55-17-21-57(22-18-55)44-35-24-31(47)26-37(49)41(35)63-53-44/h23-26,28-29,32-33,38,42H,3-22,27H2,1-2H3,(H,50,58)(H,51,59)
InChIKeyVXVCSUPJARMXCN-UHFFFAOYSA-N
XLogP6.02
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.02
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide with MolForge

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Related Compounds

N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide
CID 45110156
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-hydroxyacetamide
CID 70905295
2-cyclohexyl-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide;propan-2-ol
CID 143958909
3,4-dihydroxy-N-[4-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
CID 70905337
N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide
CID 45111817
N-[4-[2-[4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(oxan-2-yl)acetamide
CID 45111946
2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 45111950
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(4S)-2,2,4-trimethyloxan-4-yl]acetamide
CID 45110790
N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
CID 59252310
N'-[4-[2-[4-(6-chloro-5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(1,3-dioxan-2-yl)pentanediamide
CID 91121049
N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 45110097
N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide
CID 90952323

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide?
The IUPAC name of N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide (CID 91036451) is N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide.
What is the SMILES notation for N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide?
The canonical SMILES for N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide is COC(CC(=O)NC1CCC(CCN2CCN(c3noc4c(F)cc(F)cc34)CC2)CC1)C(OC)C(=O)NC1CCC(CCN2CCN(c3noc4c(F)cc(F)cc34)CC2)CC1.
What is the InChIKey of N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide?
The InChIKey is VXVCSUPJARMXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60F4N8O6/c1-60-38(27-39(58)50-32-7-3-28(4-8-32)11-13-54-15-19-56(20-16-54)43-34-23-30(46)25-36(48)40(34)62-52-43)42(61-2)45(59)51-33-9-5-29(6-10-33)12-14-55-17-21-57(22-18-55)44-35-24-31(47)26-37(49)41(35)63-53-44/h23-26,28-29,32-33,38,42H,3-22,27H2,1-2H3,(H,50,58)(H,51,59).
What are the key properties of N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide?
N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide has a molecular weight of 885.02 g/mol, XLogP of 6.02, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[2-[4-(5,7-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,3-dimethoxypentanediamide is sourced from PubChem (CID 91036451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).