8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine

C58H61ClF3N5O4 — CID 157171778

IUPAC8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine
SMILESCC(C)(C)C[C@@](C)(N)Cc1ccccc1.CC(C)(C)C[C@](C)(Cc1ccccc1)NC(=O)c1cnc2c(F)cccc2c1.O=C(Cl)c1cnc2c(F)cccc2c1.O=C(O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C24H27FN2O.C14H23N.C10H5ClFNO.C10H6FNO2/c1-23(2,3)16-24(4,14-17-9-6-5-7-10-17)27-22(28)19-13-18-11-8-12-20(25)21(18)26-15-19;1-13(2,3)11-14(4,15)10-12-8-6-5-7-9-12;11-10(14)7-4-6-2-1-3-8(12)9(6)13-5-7;11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h5-13,15H,14,16H2,1-4H3,(H,27,28);5-9H,10-11,15H2,1-4H3;1-5H;1-5H,(H,13,14)/t24-;14-;;/m00../s1
InChIKeyANNYBTTVNBJGLZ-HLOOSZCDSA-N
MW984.60 g/mol
LogP13.75
Rot. Bonds10

About 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine

8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine (PubChem CID 157171778) has the molecular formula C58H61ClF3N5O4 and a molecular weight of 984.60 g/mol. Its IUPAC name is 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine.

Molecular Properties

Compound Name8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine
PubChem CID157171778
Molecular FormulaC58H61ClF3N5O4
Molecular Weight984.60 g/mol
Exact Mass983.44
IUPAC Name8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine
SMILESCC(C)(C)C[C@@](C)(N)Cc1ccccc1.CC(C)(C)C[C@](C)(Cc1ccccc1)NC(=O)c1cnc2c(F)cccc2c1.O=C(Cl)c1cnc2c(F)cccc2c1.O=C(O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C24H27FN2O.C14H23N.C10H5ClFNO.C10H6FNO2/c1-23(2,3)16-24(4,14-17-9-6-5-7-10-17)27-22(28)19-13-18-11-8-12-20(25)21(18)26-15-19;1-13(2,3)11-14(4,15)10-12-8-6-5-7-9-12;11-10(14)7-4-6-2-1-3-8(12)9(6)13-5-7;11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h5-13,15H,14,16H2,1-4H3,(H,27,28);5-9H,10-11,15H2,1-4H3;1-5H;1-5H,(H,13,14)/t24-;14-;;/m00../s1
InChIKeyANNYBTTVNBJGLZ-HLOOSZCDSA-N
XLogP13.75
TPSA148.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.60
LogP ≤ 513.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine with MolForge

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Related Compounds

methanol;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 90948785
N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide;4-phenyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 158027855
sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
CID 158789448
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
CID 160619076
2-chloro-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide;2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid;2-phenyl-N-pyridin-3-yl-3-(trifluoromethyl)quinoline-8-carboxamide
CID 161170951
aniline;2-chloro-4-(trifluoromethyl)quinoline;2-chloro-4-(trifluoromethyl)quinoline-3-carboxylic acid;ethyl 3-oxobutanoate;methane;molecular fluorine;molecular hydrogen;molecular iodine;phosphoryl trichloride;4-(trifluoromethyl)quinoline-3-carboxylic acid;4-(trifluoromethyl)-1H-quinolin-2-one
CID 161677019
7,8-difluoroquinoline-3-carboxylic acid;7,8-difluoro-N-(4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl)quinoline-3-carboxamide;4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine
CID 161705610
8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine
CID 162134062
N-propyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 157957864
3-Butanoyl-4-(2-methylanilino)quinoline-8-carboxamide;3-butanoyl-4-(2-methylanilino)quinoline-8-carboxylic acid
CID 21571036
4-Aminoquinoline-3-carboxylic acid;ethyl 4-aminoquinoline-3-carboxylate;ethyl 4-chloroquinoline-3-carboxylate;molecular fluorine;hydrofluoride
CID 157760635
2,4-dimethyl-1-phenylpent-4-en-2-amine;N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-8-fluoroquinoline-3-carboxamide;N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-2-methylpropane-2-sulfinamide;8-fluoroquinoline-3-carboxylic acid
CID 157784383

Frequently Asked Questions

What is the IUPAC name of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine?
The IUPAC name of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine (CID 157171778) is 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine.
What is the SMILES notation for 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine?
The canonical SMILES for 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine is CC(C)(C)C[C@@](C)(N)Cc1ccccc1.CC(C)(C)C[C@](C)(Cc1ccccc1)NC(=O)c1cnc2c(F)cccc2c1.O=C(Cl)c1cnc2c(F)cccc2c1.O=C(O)c1cnc2c(F)cccc2c1.
What is the InChIKey of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine?
The InChIKey is ANNYBTTVNBJGLZ-HLOOSZCDSA-N. The full InChI is InChI=1S/C24H27FN2O.C14H23N.C10H5ClFNO.C10H6FNO2/c1-23(2,3)16-24(4,14-17-9-6-5-7-10-17)27-22(28)19-13-18-11-8-12-20(25)21(18)26-15-19;1-13(2,3)11-14(4,15)10-12-8-6-5-7-9-12;11-10(14)7-4-6-2-1-3-8(12)9(6)13-5-7;11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h5-13,15H,14,16H2,1-4H3,(H,27,28);5-9H,10-11,15H2,1-4H3;1-5H;1-5H,(H,13,14)/t24-;14-;;/m00../s1.
What are the key properties of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine?
8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine has a molecular weight of 984.60 g/mol, XLogP of 13.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2R)-2,4,4-trimethyl-1-phenylpentan-2-yl]quinoline-3-carboxamide;(2R)-2,4,4-trimethyl-1-phenylpentan-2-amine is sourced from PubChem (CID 157171778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).