methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C24H21ClF3N3O5 — CID 59418637

IUPACmethyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C24H21ClF3N3O5/c1-13(2)31(22(33)19-6-4-15(25)11-29-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(26,27)28)8-14(12-32)10-30-21/h4-11,13,32H,12H2,1-3H3
InChIKeyXWSBXWKVWJFNQH-UHFFFAOYSA-N
MW523.90 g/mol
LogP5.28
Rot. Bonds7

About methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 59418637) has the molecular formula C24H21ClF3N3O5 and a molecular weight of 523.90 g/mol. Its IUPAC name is methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID59418637
Molecular FormulaC24H21ClF3N3O5
Molecular Weight523.90 g/mol
Exact Mass523.11
IUPAC Namemethyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C
InChIInChI=1S/C24H21ClF3N3O5/c1-13(2)31(22(33)19-6-4-15(25)11-29-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(26,27)28)8-14(12-32)10-30-21/h4-11,13,32H,12H2,1-3H3
InChIKeyXWSBXWKVWJFNQH-UHFFFAOYSA-N
XLogP5.28
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 59418637) is methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.
What is the InChIKey of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is XWSBXWKVWJFNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O5/c1-13(2)31(22(33)19-6-4-15(25)11-29-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(26,27)28)8-14(12-32)10-30-21/h4-11,13,32H,12H2,1-3H3.
What are the key properties of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 523.90 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 59418637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).