2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide

C24H23F3N2O6 — CID 123918047

IUPAC2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide
SMILESO=C(NCC(O)CO)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(O)CO)n2)cc1
InChIInChI=1S/C24H23F3N2O6/c25-24(26,27)15-6-9-22(18(10-15)23(34)28-11-16(32)12-30)35-17-7-4-14(5-8-17)19-2-1-3-20(29-19)21(33)13-31/h1-10,16,21,30-33H,11-13H2,(H,28,34)
InChIKeyYUBSMTYAWZERCO-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.67
Rot. Bonds9

About 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide

2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide (PubChem CID 123918047) has the molecular formula C24H23F3N2O6 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide
PubChem CID123918047
Molecular FormulaC24H23F3N2O6
Molecular Weight492.45 g/mol
Exact Mass492.15
IUPAC Name2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide
SMILESO=C(NCC(O)CO)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(O)CO)n2)cc1
InChIInChI=1S/C24H23F3N2O6/c25-24(26,27)15-6-9-22(18(10-15)23(34)28-11-16(32)12-30)35-17-7-4-14(5-8-17)19-2-1-3-20(29-19)21(33)13-31/h1-10,16,21,30-33H,11-13H2,(H,28,34)
InChIKeyYUBSMTYAWZERCO-UHFFFAOYSA-N
XLogP2.67
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide (CID 123918047) is 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide is O=C(NCC(O)CO)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(O)CO)n2)cc1.
What is the InChIKey of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide?
The InChIKey is YUBSMTYAWZERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O6/c25-24(26,27)15-6-9-22(18(10-15)23(34)28-11-16(32)12-30)35-17-7-4-14(5-8-17)19-2-1-3-20(29-19)21(33)13-31/h1-10,16,21,30-33H,11-13H2,(H,28,34).
What are the key properties of 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide?
2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide has a molecular weight of 492.45 g/mol, XLogP of 2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123918047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).