6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C22H21ClF3N5O2 — CID 159964835

IUPAC6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(F)(F)F)=N4)CC2)c(Cl)n1
InChIInChI=1S/C22H21ClF3N5O2/c1-27-21(33)16-4-5-17(20(23)29-16)31-8-6-30(7-9-31)12-13-2-3-15-14(10-13)11-18(32)19(28-15)22(24,25)26/h2-5,10H,6-9,11-12H2,1H3,(H,27,33)
InChIKeyODUKZMKALUEPPP-UHFFFAOYSA-N
MW479.89 g/mol
LogP3.18
Rot. Bonds4

About 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 159964835) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID159964835
Molecular FormulaC22H21ClF3N5O2
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(F)(F)F)=N4)CC2)c(Cl)n1
InChIInChI=1S/C22H21ClF3N5O2/c1-27-21(33)16-4-5-17(20(23)29-16)31-8-6-30(7-9-31)12-13-2-3-15-14(10-13)11-18(32)19(28-15)22(24,25)26/h2-5,10H,6-9,11-12H2,1H3,(H,27,33)
InChIKeyODUKZMKALUEPPP-UHFFFAOYSA-N
XLogP3.18
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 159964835) is 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(F)(F)F)=N4)CC2)c(Cl)n1.
What is the InChIKey of 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is ODUKZMKALUEPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-27-21(33)16-4-5-17(20(23)29-16)31-8-6-30(7-9-31)12-13-2-3-15-14(10-13)11-18(32)19(28-15)22(24,25)26/h2-5,10H,6-9,11-12H2,1H3,(H,27,33).
What are the key properties of 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinolin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 159964835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).