2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid

C22H19ClF3N3O5 — CID 66699372

IUPAC2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(Oc3ncc(C(=O)O)cn3)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C22H19ClF3N3O5/c1-11-6-14(10-29(3)18(11)30)21(33,22(24,25)26)12(2)16-5-4-15(7-17(16)23)34-20-27-8-13(9-28-20)19(31)32/h4-10,12,33H,1-3H3,(H,31,32)
InChIKeyHRDLNPRZODZGNB-UHFFFAOYSA-N
MW497.86 g/mol
LogP4.18
Rot. Bonds6

About 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid

2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 66699372) has the molecular formula C22H19ClF3N3O5 and a molecular weight of 497.86 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
PubChem CID66699372
Molecular FormulaC22H19ClF3N3O5
Molecular Weight497.86 g/mol
Exact Mass497.10
IUPAC Name2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
SMILESCc1cc(C(O)(C(C)c2ccc(Oc3ncc(C(=O)O)cn3)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C22H19ClF3N3O5/c1-11-6-14(10-29(3)18(11)30)21(33,22(24,25)26)12(2)16-5-4-15(7-17(16)23)34-20-27-8-13(9-28-20)19(31)32/h4-10,12,33H,1-3H3,(H,31,32)
InChIKeyHRDLNPRZODZGNB-UHFFFAOYSA-N
XLogP4.18
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (CID 66699372) is 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is Cc1cc(C(O)(C(C)c2ccc(Oc3ncc(C(=O)O)cn3)cc2Cl)C(F)(F)F)cn(C)c1=O.
What is the InChIKey of 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
The InChIKey is HRDLNPRZODZGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O5/c1-11-6-14(10-29(3)18(11)30)21(33,22(24,25)26)12(2)16-5-4-15(7-17(16)23)34-20-27-8-13(9-28-20)19(31)32/h4-10,12,33H,1-3H3,(H,31,32).
What are the key properties of 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 497.86 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66699372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).