4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

C20H19ClF3N5O4 — CID 163263623

IUPAC4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2nnc(OCCOC(F)(F)F)o2)NC1)c1cnc2ccccc2c1Cl
InChIInChI=1S/C20H19ClF3N5O4/c21-16-12-3-1-2-4-14(12)26-10-13(16)17(30)27-11-5-6-15(25-9-11)18-28-29-19(33-18)31-7-8-32-20(22,23)24/h1-4,10-11,15,25H,5-9H2,(H,27,30)/t11-,15+/m1/s1
InChIKeyLZPIQXBBSRMAQH-ABAIWWIYSA-N
MW485.85 g/mol
LogP3.41
Rot. Bonds7

About 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 163263623) has the molecular formula C20H19ClF3N5O4 and a molecular weight of 485.85 g/mol. Its IUPAC name is 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
PubChem CID163263623
Molecular FormulaC20H19ClF3N5O4
Molecular Weight485.85 g/mol
Exact Mass485.11
IUPAC Name4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2nnc(OCCOC(F)(F)F)o2)NC1)c1cnc2ccccc2c1Cl
InChIInChI=1S/C20H19ClF3N5O4/c21-16-12-3-1-2-4-14(12)26-10-13(16)17(30)27-11-5-6-15(25-9-11)18-28-29-19(33-18)31-7-8-32-20(22,23)24/h1-4,10-11,15,25H,5-9H2,(H,27,30)/t11-,15+/m1/s1
InChIKeyLZPIQXBBSRMAQH-ABAIWWIYSA-N
XLogP3.41
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 163263623) is 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is O=C(N[C@@H]1CC[C@@H](c2nnc(OCCOC(F)(F)F)o2)NC1)c1cnc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The InChIKey is LZPIQXBBSRMAQH-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O4/c21-16-12-3-1-2-4-14(12)26-10-13(16)17(30)27-11-5-6-15(25-9-11)18-28-29-19(33-18)31-7-8-32-20(22,23)24/h1-4,10-11,15,25H,5-9H2,(H,27,30)/t11-,15+/m1/s1.
What are the key properties of 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide has a molecular weight of 485.85 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).