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

C21H19ClF3N5O3 — CID 163263641

IUPAC4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESO=C(N[C@H]1CC[C@H](c2nnc(OC/C=C/C(F)(F)F)o2)NC1)c1cnc2ccccc2c1Cl
InChIInChI=1S/C21H19ClF3N5O3/c22-17-13-4-1-2-5-15(13)27-11-14(17)18(31)28-12-6-7-16(26-10-12)19-29-30-20(33-19)32-9-3-8-21(23,24)25/h1-5,8,11-12,16,26H,6-7,9-10H2,(H,28,31)/b8-3+/t12-,16+/m0/s1
InChIKeyFVMXGLNCTMVAQC-IYRCXIFCSA-N
MW481.86 g/mol
LogP3.99
Rot. Bonds6

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

4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 163263641) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
PubChem CID163263641
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC Name4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESO=C(N[C@H]1CC[C@H](c2nnc(OC/C=C/C(F)(F)F)o2)NC1)c1cnc2ccccc2c1Cl
InChIInChI=1S/C21H19ClF3N5O3/c22-17-13-4-1-2-5-15(13)27-11-14(17)18(31)28-12-6-7-16(26-10-12)19-29-30-20(33-19)32-9-3-8-21(23,24)25/h1-5,8,11-12,16,26H,6-7,9-10H2,(H,28,31)/b8-3+/t12-,16+/m0/s1
InChIKeyFVMXGLNCTMVAQC-IYRCXIFCSA-N
XLogP3.99
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 163263641) is 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is O=C(N[C@H]1CC[C@H](c2nnc(OC/C=C/C(F)(F)F)o2)NC1)c1cnc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The InChIKey is FVMXGLNCTMVAQC-IYRCXIFCSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c22-17-13-4-1-2-5-15(13)27-11-14(17)18(31)28-12-6-7-16(26-10-12)19-29-30-20(33-19)32-9-3-8-21(23,24)25/h1-5,8,11-12,16,26H,6-7,9-10H2,(H,28,31)/b8-3+/t12-,16+/m0/s1.
What are the key properties of 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide has a molecular weight of 481.86 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).