3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C21H20F3N3O3 — CID 146133712

IUPAC3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN[C@@H]2CCC(=O)NC2c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3O.C2HF3O2/c20-12-14-5-4-6-15(11-14)13-21-17-9-10-18(23)22-19(17)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-8,11,17,19,21H,9-10,13H2,(H,22,23);(H,6,7)/t17-,19?;/m1./s1
InChIKeyLXWACHRHMPENDQ-OWXCZVATSA-N
MW419.40 g/mol
LogP3.30
Rot. Bonds4

About 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 146133712) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID146133712
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN[C@@H]2CCC(=O)NC2c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3O.C2HF3O2/c20-12-14-5-4-6-15(11-14)13-21-17-9-10-18(23)22-19(17)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-8,11,17,19,21H,9-10,13H2,(H,22,23);(H,6,7)/t17-,19?;/m1./s1
InChIKeyLXWACHRHMPENDQ-OWXCZVATSA-N
XLogP3.30
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
CID 146136564
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823631
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 19012951
(2S,3S)-2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 67819925

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 146133712) is 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN[C@@H]2CCC(=O)NC2c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LXWACHRHMPENDQ-OWXCZVATSA-N. The full InChI is InChI=1S/C19H19N3O.C2HF3O2/c20-12-14-5-4-6-15(11-14)13-21-17-9-10-18(23)22-19(17)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-8,11,17,19,21H,9-10,13H2,(H,22,23);(H,6,7)/t17-,19?;/m1./s1.
What are the key properties of 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146133712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).