2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C25H29ClFN5O3 — CID 153176405

IUPAC2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CC(C)CC(CF)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H29ClFN5O3/c1-15-6-17(10-27)13-32(12-15)25-29-11-19(26)20(30-25)8-16-4-5-21-18(7-16)9-22(24(34)31(21)3)35-14-23(33)28-2/h4-5,7,9,11,15,17H,6,8,10,12-14H2,1-3H3,(H,28,33)
InChIKeyWFGTXVQHLJCLHE-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.13
Rot. Bonds7

About 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 153176405) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID153176405
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CC(C)CC(CF)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H29ClFN5O3/c1-15-6-17(10-27)13-32(12-15)25-29-11-19(26)20(30-25)8-16-4-5-21-18(7-16)9-22(24(34)31(21)3)35-14-23(33)28-2/h4-5,7,9,11,15,17H,6,8,10,12-14H2,1-3H3,(H,28,33)
InChIKeyWFGTXVQHLJCLHE-UHFFFAOYSA-N
XLogP3.13
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 153176405) is 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4CC(C)CC(CF)C4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is WFGTXVQHLJCLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-15-6-17(10-27)13-32(12-15)25-29-11-19(26)20(30-25)8-16-4-5-21-18(7-16)9-22(24(34)31(21)3)35-14-23(33)28-2/h4-5,7,9,11,15,17H,6,8,10,12-14H2,1-3H3,(H,28,33).
What are the key properties of 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 501.99 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[3-(fluoromethyl)-5-methylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 153176405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).