2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid

C24H21ClF3NO4 — CID 66699102

IUPAC2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C24H21ClF3NO4/c1-13-9-18(12-29-22(13)32)23(33,24(26,27)28)14(2)19-8-7-17(11-20(19)25)16-5-3-15(4-6-16)10-21(30)31/h3-9,11-12,14,33H,10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyFQRPYGAKZAJZAA-UHFFFAOYSA-N
MW479.88 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid

2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 66699102) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid
PubChem CID66699102
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C24H21ClF3NO4/c1-13-9-18(12-29-22(13)32)23(33,24(26,27)28)14(2)19-8-7-17(11-20(19)25)16-5-3-15(4-6-16)10-21(30)31/h3-9,11-12,14,33H,10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyFQRPYGAKZAJZAA-UHFFFAOYSA-N
XLogP5.18
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid (CID 66699102) is 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid is Cc1cc(C(O)(C(C)c2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is FQRPYGAKZAJZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-13-9-18(12-29-22(13)32)23(33,24(26,27)28)14(2)19-8-7-17(11-20(19)25)16-5-3-15(4-6-16)10-21(30)31/h3-9,11-12,14,33H,10H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid?
2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 479.88 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66699102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).