5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide

C26H27F3N4O4 — CID 118167758

IUPAC5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
SMILESC[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H27F3N4O4/c1-16(17-3-6-20(7-4-17)37-26(27,28)29)25(35)33-11-9-19(10-12-33)36-23-8-5-18(13-21(23)24(30)34)22-14-32(2)15-31-22/h3-8,13-16,19H,9-12H2,1-2H3,(H2,30,34)/t16-/m1/s1
InChIKeyODHHGNXLHJYSLD-MRXNPFEDSA-N
MW516.52 g/mol
LogP4.26
Rot. Bonds7

About 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide

5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide (PubChem CID 118167758) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
PubChem CID118167758
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
SMILESC[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H27F3N4O4/c1-16(17-3-6-20(7-4-17)37-26(27,28)29)25(35)33-11-9-19(10-12-33)36-23-8-5-18(13-21(23)24(30)34)22-14-32(2)15-31-22/h3-8,13-16,19H,9-12H2,1-2H3,(H2,30,34)/t16-/m1/s1
InChIKeyODHHGNXLHJYSLD-MRXNPFEDSA-N
XLogP4.26
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide (CID 118167758) is 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide is C[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide?
The InChIKey is ODHHGNXLHJYSLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-16(17-3-6-20(7-4-17)37-26(27,28)29)25(35)33-11-9-19(10-12-33)36-23-8-5-18(13-21(23)24(30)34)22-14-32(2)15-31-22/h3-8,13-16,19H,9-12H2,1-2H3,(H2,30,34)/t16-/m1/s1.
What are the key properties of 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide?
5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide has a molecular weight of 516.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 118167758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).