4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile

C21H17F3N4O — CID 66551443

IUPAC4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@@]3(C=C(N)c4c(F)ccc(F)c4N3)[C@@H](F)C2)cc1
InChIInChI=1S/C21H17F3N4O/c22-14-5-6-15(23)19-18(14)16(26)9-21(27-19)7-8-28(11-17(21)24)20(29)13-3-1-12(10-25)2-4-13/h1-6,9,17,27H,7-8,11,26H2/t17-,21+/m0/s1
InChIKeyADDFFFIQOOMXJM-LAUBAEHRSA-N
MW398.39 g/mol
LogP3.18
Rot. Bonds1

About 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile

4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile (PubChem CID 66551443) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile
PubChem CID66551443
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@@]3(C=C(N)c4c(F)ccc(F)c4N3)[C@@H](F)C2)cc1
InChIInChI=1S/C21H17F3N4O/c22-14-5-6-15(23)19-18(14)16(26)9-21(27-19)7-8-28(11-17(21)24)20(29)13-3-1-12(10-25)2-4-13/h1-6,9,17,27H,7-8,11,26H2/t17-,21+/m0/s1
InChIKeyADDFFFIQOOMXJM-LAUBAEHRSA-N
XLogP3.18
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile?
The IUPAC name of 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile (CID 66551443) is 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile?
The canonical SMILES for 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[C@@]3(C=C(N)c4c(F)ccc(F)c4N3)[C@@H](F)C2)cc1.
What is the InChIKey of 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile?
The InChIKey is ADDFFFIQOOMXJM-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-14-5-6-15(23)19-18(14)16(26)9-21(27-19)7-8-28(11-17(21)24)20(29)13-3-1-12(10-25)2-4-13/h1-6,9,17,27H,7-8,11,26H2/t17-,21+/m0/s1.
What are the key properties of 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile?
4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile has a molecular weight of 398.39 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile is sourced from PubChem (CID 66551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).