2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine

C28H31F2N7O2 — CID 123199899

IUPAC2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCc1nc(-c2ccc(N3CCCC(NC4CCCCC4Nc4ncc(-c5ccc(F)c(F)c5)o4)C3)cn2)no1
InChIInChI=1S/C28H31F2N7O2/c1-17-33-27(36-39-17)25-11-9-20(14-31-25)37-12-4-5-19(16-37)34-23-6-2-3-7-24(23)35-28-32-15-26(38-28)18-8-10-21(29)22(30)13-18/h8-11,13-15,19,23-24,34H,2-7,12,16H2,1H3,(H,32,35)
InChIKeyQGMXSXMNYDNMDC-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.35
Rot. Bonds7

About 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine

2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 123199899) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID123199899
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESCc1nc(-c2ccc(N3CCCC(NC4CCCCC4Nc4ncc(-c5ccc(F)c(F)c5)o4)C3)cn2)no1
InChIInChI=1S/C28H31F2N7O2/c1-17-33-27(36-39-17)25-11-9-20(14-31-25)37-12-4-5-19(16-37)34-23-6-2-3-7-24(23)35-28-32-15-26(38-28)18-8-10-21(29)22(30)13-18/h8-11,13-15,19,23-24,34H,2-7,12,16H2,1H3,(H,32,35)
InChIKeyQGMXSXMNYDNMDC-UHFFFAOYSA-N
XLogP5.35
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 123199899) is 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine is Cc1nc(-c2ccc(N3CCCC(NC4CCCCC4Nc4ncc(-c5ccc(F)c(F)c5)o4)C3)cn2)no1.
What is the InChIKey of 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is QGMXSXMNYDNMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-17-33-27(36-39-17)25-11-9-20(14-31-25)37-12-4-5-19(16-37)34-23-6-2-3-7-24(23)35-28-32-15-26(38-28)18-8-10-21(29)22(30)13-18/h8-11,13-15,19,23-24,34H,2-7,12,16H2,1H3,(H,32,35).
What are the key properties of 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine?
2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 535.60 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(3,4-difluorophenyl)-1,3-oxazol-2-yl]-1-N-[1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 123199899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).