methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate

C24H22F3N3O4 — CID 53246760

IUPACmethyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O4/c1-34-23(33)20-8-4-5-11-30(20)14-9-10-19(17(12-14)24(25,26)27)29-22(32)16-13-28-18-7-3-2-6-15(18)21(16)31/h2-3,6-7,9-10,12-13,20H,4-5,8,11H2,1H3,(H,28,31)(H,29,32)
InChIKeyVHTZJNDJAKWYMY-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.33
Rot. Bonds4

About methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate

methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate (PubChem CID 53246760) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
PubChem CID53246760
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Namemethyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O4/c1-34-23(33)20-8-4-5-11-30(20)14-9-10-19(17(12-14)24(25,26)27)29-22(32)16-13-28-18-7-3-2-6-15(18)21(16)31/h2-3,6-7,9-10,12-13,20H,4-5,8,11H2,1H3,(H,28,31)(H,29,32)
InChIKeyVHTZJNDJAKWYMY-UHFFFAOYSA-N
XLogP4.33
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 157258485
N-[4-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[4-piperidin-1-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 161251623
N-[4-(7-methyl-7-azoniabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 163549023
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 46194557
N-[4-[2-(oxiran-2-yl)-1,3-oxazinan-3-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 123172754
N-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-methyl-4-oxo-1H-quinoline-3-carboxamide;4-oxo-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 159229170
N-[4-(3,3-dimethylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 53247008
N-[4-[(2S,5R)-2,5-dihydroxy-7-azabicyclo[2.2.1]heptan-7-yl]-2-(trifluoromethyl)phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 88883199
4-oxo-N-[5-phenylmethoxy-4-propan-2-yl-2-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide
CID 53246296
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 66675128
[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
CID 66675011
N-[2-[(cyclohexylmethylamino)methyl]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 66675127

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate (CID 53246760) is methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The InChIKey is VHTZJNDJAKWYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-34-23(33)20-8-4-5-11-30(20)14-9-10-19(17(12-14)24(25,26)27)29-22(32)16-13-28-18-7-3-2-6-15(18)21(16)31/h2-3,6-7,9-10,12-13,20H,4-5,8,11H2,1H3,(H,28,31)(H,29,32).
What are the key properties of methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate has a molecular weight of 473.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate is sourced from PubChem (CID 53246760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).