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

C20H19ClF3N5O4 — CID 163263603

IUPACN-[(3R,6S)-1-chloro-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)N(Cl)C1)c1cnc2ccccc2c1
InChIInChI=1S/C20H19ClF3N5O4/c21-29-11-14(26-17(30)13-9-12-3-1-2-4-15(12)25-10-13)5-6-16(29)18-27-28-19(33-18)31-7-8-32-20(22,23)24/h1-4,9-10,14,16H,5-8,11H2,(H,26,30)/t14-,16+/m1/s1
InChIKeyMECAISSVGTYVLP-ZBFHGGJFSA-N
MW485.85 g/mol
LogP3.62
Rot. Bonds7

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

N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 163263603) has the molecular formula C20H19ClF3N5O4 and a molecular weight of 485.85 g/mol. Its IUPAC name is N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
PubChem CID163263603
Molecular FormulaC20H19ClF3N5O4
Molecular Weight485.85 g/mol
Exact Mass485.11
IUPAC NameN-[(3R,6S)-1-chloro-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)N(Cl)C1)c1cnc2ccccc2c1
InChIInChI=1S/C20H19ClF3N5O4/c21-29-11-14(26-17(30)13-9-12-3-1-2-4-15(12)25-10-13)5-6-16(29)18-27-28-19(33-18)31-7-8-32-20(22,23)24/h1-4,9-10,14,16H,5-8,11H2,(H,26,30)/t14-,16+/m1/s1
InChIKeyMECAISSVGTYVLP-ZBFHGGJFSA-N
XLogP3.62
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 163263603) is N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-chloro-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)N(Cl)C1)c1cnc2ccccc2c1.
What is the InChIKey of N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The InChIKey is MECAISSVGTYVLP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H19ClF3N5O4/c21-29-11-14(26-17(30)13-9-12-3-1-2-4-15(12)25-10-13)5-6-16(29)18-27-28-19(33-18)31-7-8-32-20(22,23)24/h1-4,9-10,14,16H,5-8,11H2,(H,26,30)/t14-,16+/m1/s1.
What are the key properties of N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
N-[(3R,6S)-1-chloro-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 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).