5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide

C20H20ClF4N5O3 — CID 175510721

IUPAC5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
SMILESCN1CC(NC(=O)COc2ccc(Cl)c(F)c2)CCC1C(=O)Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C20H20ClF4N5O3/c1-30-9-11(27-18(31)10-33-12-3-4-13(21)14(22)6-12)2-5-15(30)19(32)29-17-8-26-7-16(28-17)20(23,24)25/h3-4,6-8,11,15H,2,5,9-10H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyJQMBPSDGWDTQGF-UHFFFAOYSA-N
MW489.86 g/mol
LogP2.88
Rot. Bonds6

About 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide (PubChem CID 175510721) has the molecular formula C20H20ClF4N5O3 and a molecular weight of 489.86 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
PubChem CID175510721
Molecular FormulaC20H20ClF4N5O3
Molecular Weight489.86 g/mol
Exact Mass489.12
IUPAC Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
SMILESCN1CC(NC(=O)COc2ccc(Cl)c(F)c2)CCC1C(=O)Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C20H20ClF4N5O3/c1-30-9-11(27-18(31)10-33-12-3-4-13(21)14(22)6-12)2-5-15(30)19(32)29-17-8-26-7-16(28-17)20(23,24)25/h3-4,6-8,11,15H,2,5,9-10H2,1H3,(H,27,31)(H,28,29,32)
InChIKeyJQMBPSDGWDTQGF-UHFFFAOYSA-N
XLogP2.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175510724
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 163263586
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 175510690
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263530
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
(2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-2-pyridinyl]piperidine-2-carboxamide
CID 163263500
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 175510704
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
CID 175510815
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 170342532

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide?
The IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide (CID 175510721) is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide?
The canonical SMILES for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide is CN1CC(NC(=O)COc2ccc(Cl)c(F)c2)CCC1C(=O)Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide?
The InChIKey is JQMBPSDGWDTQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N5O3/c1-30-9-11(27-18(31)10-33-12-3-4-13(21)14(22)6-12)2-5-15(30)19(32)29-17-8-26-7-16(28-17)20(23,24)25/h3-4,6-8,11,15H,2,5,9-10H2,1H3,(H,27,31)(H,28,29,32).
What are the key properties of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide?
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide has a molecular weight of 489.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 175510721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).