7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid

C20H13F4NO3 — CID 167506437

IUPAC7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1C1CC(O)C1
InChIInChI=1S/C20H13F4NO3/c21-9-5-12(18(24)15(23)6-9)17-14(22)2-1-11-16(8-3-10(26)4-8)13(20(27)28)7-25-19(11)17/h1-2,5-8,10,26H,3-4H2,(H,27,28)
InChIKeyQCUMAABTWZJCML-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.39
Rot. Bonds3

About 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid

7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid (PubChem CID 167506437) has the molecular formula C20H13F4NO3 and a molecular weight of 391.32 g/mol. Its IUPAC name is 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid
PubChem CID167506437
Molecular FormulaC20H13F4NO3
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1C1CC(O)C1
InChIInChI=1S/C20H13F4NO3/c21-9-5-12(18(24)15(23)6-9)17-14(22)2-1-11-16(8-3-10(26)4-8)13(20(27)28)7-25-19(11)17/h1-2,5-8,10,26H,3-4H2,(H,27,28)
InChIKeyQCUMAABTWZJCML-UHFFFAOYSA-N
XLogP4.39
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 167506426
ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881974
3-acetyl-6-fluoro-7-(2,3,5-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 163367114
4-amino-6,8-difluoroquinoline-3-carboxylic acid
CID 46397763
8-(2,3-dichlorophenyl)-4-(dimethylamino)-7-fluoroquinoline-3-carboxylic acid
CID 156882069
(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 156881964
7-fluoro-4-[(3-fluorocyclobutyl)-methylamino]-8-(2-fluoro-3,5-dimethylphenyl)-N-methylquinoline-3-carboxamide
CID 163389132
ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881977
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 175737841
4-bromo-6-fluoro-8-methylquinoline-3-carboxylic acid
CID 97033444
6,8-difluoroquinoline-3-carboxylic acid
CID 22452302
4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134502143

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid?
The IUPAC name of 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid (CID 167506437) is 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid?
The canonical SMILES for 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid is O=C(O)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1C1CC(O)C1.
What is the InChIKey of 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid?
The InChIKey is QCUMAABTWZJCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO3/c21-9-5-12(18(24)15(23)6-9)17-14(22)2-1-11-16(8-3-10(26)4-8)13(20(27)28)7-25-19(11)17/h1-2,5-8,10,26H,3-4H2,(H,27,28).
What are the key properties of 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid?
7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid has a molecular weight of 391.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(3-hydroxycyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 167506437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).