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

C47H62ClF3N8O6 — CID 91121049

IUPACN'-[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
SMILESO=C(CCC(C(=O)NC1CCC(CCN2CCN(c3noc4cc(F)c(F)cc34)CC2)CC1)C1OCCCO1)NC1CCC(CCN2CCN(c3noc4cc(Cl)c(F)cc34)CC2)CC1
InChIInChI=1S/C47H62ClF3N8O6/c48-37-28-41-35(26-38(37)49)44(54-64-41)58-20-16-56(17-21-58)14-12-30-2-6-32(7-3-30)52-43(60)11-10-34(47-62-24-1-25-63-47)46(61)53-33-8-4-31(5-9-33)13-15-57-18-22-59(23-19-57)45-36-27-39(50)40(51)29-42(36)65-55-45/h26-34,47H,1-25H2,(H,52,60)(H,53,61)
InChIKeyWXDFXTJGHCMQRK-UHFFFAOYSA-N
MW927.51 g/mol
LogP7.27
Rot. Bonds15

About 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

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 (PubChem CID 91121049) has the molecular formula C47H62ClF3N8O6 and a molecular weight of 927.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID91121049
Molecular FormulaC47H62ClF3N8O6
Molecular Weight927.51 g/mol
Exact Mass926.44
IUPAC NameN'-[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
SMILESO=C(CCC(C(=O)NC1CCC(CCN2CCN(c3noc4cc(F)c(F)cc34)CC2)CC1)C1OCCCO1)NC1CCC(CCN2CCN(c3noc4cc(Cl)c(F)cc34)CC2)CC1
InChIInChI=1S/C47H62ClF3N8O6/c48-37-28-41-35(26-38(37)49)44(54-64-41)58-20-16-56(17-21-58)14-12-30-2-6-32(7-3-30)52-43(60)11-10-34(47-62-24-1-25-63-47)46(61)53-33-8-4-31(5-9-33)13-15-57-18-22-59(23-19-57)45-36-27-39(50)40(51)29-42(36)65-55-45/h26-34,47H,1-25H2,(H,52,60)(H,53,61)
InChIKeyWXDFXTJGHCMQRK-UHFFFAOYSA-N
XLogP7.27
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.51
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(C(=O)NC1CCC(CCN2CCN(c3noc4cc(F)c(F)cc34)CC2)CC1)C1OCCCO1)NC1CCC(CCN2CCN(c3noc4cc(Cl)c(F)cc34)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is WXDFXTJGHCMQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62ClF3N8O6/c48-37-28-41-35(26-38(37)49)44(54-64-41)58-20-16-56(17-21-58)14-12-30-2-6-32(7-3-30)52-43(60)11-10-34(47-62-24-1-25-63-47)46(61)53-33-8-4-31(5-9-33)13-15-57-18-22-59(23-19-57)45-36-27-39(50)40(51)29-42(36)65-55-45/h26-34,47H,1-25H2,(H,52,60)(H,53,61).
What are the key properties of 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?
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 has a molecular weight of 927.51 g/mol, XLogP of 7.27, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91121049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).