1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine

C37H39F7N6O6 — CID 87754227

IUPAC1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine
SMILESCCOc1cc(CN2CCC(N(c3nc4cc(OC(F)(F)F)ccc4o3)N(c3nc4cc(OC(F)(F)F)ccc4o3)C3CCNCC3)CC2)cc(OCC)c1F
InChIInChI=1S/C37H39F7N6O6/c1-3-51-31-17-22(18-32(33(31)38)52-4-2)21-48-15-11-24(12-16-48)50(35-47-28-20-26(56-37(42,43)44)6-8-30(28)54-35)49(23-9-13-45-14-10-23)34-46-27-19-25(55-36(39,40)41)5-7-29(27)53-34/h5-8,17-20,23-24,45H,3-4,9-16,21H2,1-2H3
InChIKeyZBMVMCROOCLTPT-UHFFFAOYSA-N
MW796.74 g/mol
LogP8.35
Rot. Bonds13

About 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine (PubChem CID 87754227) has the molecular formula C37H39F7N6O6 and a molecular weight of 796.74 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine
PubChem CID87754227
Molecular FormulaC37H39F7N6O6
Molecular Weight796.74 g/mol
Exact Mass796.28
IUPAC Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine
SMILESCCOc1cc(CN2CCC(N(c3nc4cc(OC(F)(F)F)ccc4o3)N(c3nc4cc(OC(F)(F)F)ccc4o3)C3CCNCC3)CC2)cc(OCC)c1F
InChIInChI=1S/C37H39F7N6O6/c1-3-51-31-17-22(18-32(33(31)38)52-4-2)21-48-15-11-24(12-16-48)50(35-47-28-20-26(56-37(42,43)44)6-8-30(28)54-35)49(23-9-13-45-14-10-23)34-46-27-19-25(55-36(39,40)41)5-7-29(27)53-34/h5-8,17-20,23-24,45H,3-4,9-16,21H2,1-2H3
InChIKeyZBMVMCROOCLTPT-UHFFFAOYSA-N
XLogP8.35
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.74
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis([1,3]oxazolo[5,4-c]pyridin-2-yl)hydrazine
CID 91298229
methyl 2-[[2-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazol-5-yl]oxy]acetate
CID 69107500
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,2-bis(4-iodo-1,3-benzoxazol-2-yl)hydrazine
CID 91019721
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-[3-(1,2,4-triazol-1-yl)propoxy]-1,3-benzoxazol-2-amine
CID 66912262
2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline
CID 68967244
2-[(4-amino-3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
CID 67012413
2-[(4,5-diethoxy-2-hydroxyphenyl)methyl-piperidin-4-ylamino]-1,3-benzoxazole-5-sulfonamide
CID 69461005
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
CID 25133349
N-[[3,5-di(propan-2-yloxy)phenyl]methyl]-N-piperidin-4-yl-5-propoxy-1,3-benzoxazol-2-amine
CID 69107545
2-[(4-ethoxy-2-oxo-3H-1,3-benzoxazol-6-yl)methyl-piperidin-4-ylamino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 69461334
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 69254963
1-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,2-bis[5-(4-methoxyphenyl)pyrimidin-2-yl]-2-piperidin-4-ylhydrazine
CID 68963001

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine (CID 87754227) is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine is CCOc1cc(CN2CCC(N(c3nc4cc(OC(F)(F)F)ccc4o3)N(c3nc4cc(OC(F)(F)F)ccc4o3)C3CCNCC3)CC2)cc(OCC)c1F.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine?
The InChIKey is ZBMVMCROOCLTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F7N6O6/c1-3-51-31-17-22(18-32(33(31)38)52-4-2)21-48-15-11-24(12-16-48)50(35-47-28-20-26(56-37(42,43)44)6-8-30(28)54-35)49(23-9-13-45-14-10-23)34-46-27-19-25(55-36(39,40)41)5-7-29(27)53-34/h5-8,17-20,23-24,45H,3-4,9-16,21H2,1-2H3.
What are the key properties of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine?
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine has a molecular weight of 796.74 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]hydrazine is sourced from PubChem (CID 87754227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).