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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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).