methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate

C24H22ClF3N2O4 — CID 59508613

IUPACmethyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C24H22ClF3N2O4/c1-14-10-17(7-9-29-14)23(32,24(26,27)28)15(2)20-5-4-19(12-21(20)25)34-13-18-11-16(6-8-30-18)22(31)33-3/h4-12,15,32H,13H2,1-3H3
InChIKeyCONVSCQDFRFNEJ-UHFFFAOYSA-N
MW494.90 g/mol
LogP5.36
Rot. Bonds7

About methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate

methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate (PubChem CID 59508613) has the molecular formula C24H22ClF3N2O4 and a molecular weight of 494.90 g/mol. Its IUPAC name is methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate
PubChem CID59508613
Molecular FormulaC24H22ClF3N2O4
Molecular Weight494.90 g/mol
Exact Mass494.12
IUPAC Namemethyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C24H22ClF3N2O4/c1-14-10-17(7-9-29-14)23(32,24(26,27)28)15(2)20-5-4-19(12-21(20)25)34-13-18-11-16(6-8-30-18)22(31)33-3/h4-12,15,32H,13H2,1-3H3
InChIKeyCONVSCQDFRFNEJ-UHFFFAOYSA-N
XLogP5.36
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-(5-Pyridin-3-yloxy-2-pyridinyl)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 165416602
3-(2-Chloro-4-ethoxyphenyl)-1,1,1-trifluoro-2-(2-methylpyridin-4-yl)pentan-2-ol
CID 25252894
3-(2-Chloro-4-propoxyphenyl)-1,1,1-trifluoro-2-(2-methylpyridin-4-yl)hexan-2-ol
CID 25252895
3-(4-Benzyloxy-2-chloro-phenyl)-1,1,1-trifluoro-2-(2-methyl-pyridin-4-yl)-butan-2-ol
CID 25254147
{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxy}-acetic acid tert-butyl ester
CID 25254294
{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxy}-acetic acid
CID 25254295
6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 46926918
6-[3-chloro-4-[(2R,3R)-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 46927000
4-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940109
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940110
2-[4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]phenyl]acetic acid
CID 46940465
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate (CID 59508613) is methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(COc2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate?
The InChIKey is CONVSCQDFRFNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4/c1-14-10-17(7-9-29-14)23(32,24(26,27)28)15(2)20-5-4-19(12-21(20)25)34-13-18-11-16(6-8-30-18)22(31)33-3/h4-12,15,32H,13H2,1-3H3.
What are the key properties of methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate?
methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate has a molecular weight of 494.90 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenoxy]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 59508613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).