[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate

C22H18ClF3N2O4 — CID 90214664

IUPAC[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(OC(=O)O)nc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C22H18ClF3N2O4/c1-12-9-16(7-8-27-12)21(31,22(24,25)26)13(2)17-5-3-14(10-18(17)23)15-4-6-19(28-11-15)32-20(29)30/h3-11,13,31H,1-2H3,(H,29,30)
InChIKeyBSQKFFSEKQPMSY-UHFFFAOYSA-N
MW466.84 g/mol
LogP5.72
Rot. Bonds5

About [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate

[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 90214664) has the molecular formula C22H18ClF3N2O4 and a molecular weight of 466.84 g/mol. Its IUPAC name is [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID90214664
Molecular FormulaC22H18ClF3N2O4
Molecular Weight466.84 g/mol
Exact Mass466.09
IUPAC Name[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(OC(=O)O)nc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C22H18ClF3N2O4/c1-12-9-16(7-8-27-12)21(31,22(24,25)26)13(2)17-5-3-14(10-18(17)23)15-4-6-19(28-11-15)32-20(29)30/h3-11,13,31H,1-2H3,(H,29,30)
InChIKeyBSQKFFSEKQPMSY-UHFFFAOYSA-N
XLogP5.72
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 90214664) is [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate is Cc1cc(C(O)(C(C)c2ccc(-c3ccc(OC(=O)O)nc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is BSQKFFSEKQPMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4/c1-12-9-16(7-8-27-12)21(31,22(24,25)26)13(2)17-5-3-14(10-18(17)23)15-4-6-19(28-11-15)32-20(29)30/h3-11,13,31H,1-2H3,(H,29,30).
What are the key properties of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate?
[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 466.84 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 90214664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).