3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide

C26H27ClF3N3O2 — CID 134537266

IUPAC3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide
SMILESCCn1c(=O)cc(C2CCN(CC(F)(F)F)CC2)c2cc(N(C)C(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C26H27ClF3N3O2/c1-3-33-23-8-7-20(31(2)25(35)18-5-4-6-19(27)13-18)14-22(23)21(15-24(33)34)17-9-11-32(12-10-17)16-26(28,29)30/h4-8,13-15,17H,3,9-12,16H2,1-2H3
InChIKeyCXYZFFJBFVGSLW-UHFFFAOYSA-N
MW505.97 g/mol
LogP5.69
Rot. Bonds5

About 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide

3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide (PubChem CID 134537266) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide
PubChem CID134537266
Molecular FormulaC26H27ClF3N3O2
Molecular Weight505.97 g/mol
Exact Mass505.17
IUPAC Name3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide
SMILESCCn1c(=O)cc(C2CCN(CC(F)(F)F)CC2)c2cc(N(C)C(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C26H27ClF3N3O2/c1-3-33-23-8-7-20(31(2)25(35)18-5-4-6-19(27)13-18)14-22(23)21(15-24(33)34)17-9-11-32(12-10-17)16-26(28,29)30/h4-8,13-15,17H,3,9-12,16H2,1-2H3
InChIKeyCXYZFFJBFVGSLW-UHFFFAOYSA-N
XLogP5.69
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide (CID 134537266) is 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide is CCn1c(=O)cc(C2CCN(CC(F)(F)F)CC2)c2cc(N(C)C(=O)c3cccc(Cl)c3)ccc21.
What is the InChIKey of 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide?
The InChIKey is CXYZFFJBFVGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O2/c1-3-33-23-8-7-20(31(2)25(35)18-5-4-6-19(27)13-18)14-22(23)21(15-24(33)34)17-9-11-32(12-10-17)16-26(28,29)30/h4-8,13-15,17H,3,9-12,16H2,1-2H3.
What are the key properties of 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide?
3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide has a molecular weight of 505.97 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-ethyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 134537266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).