(5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid

C19H19ClF3N3O3 — CID 146133721

IUPAC(5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2cccnc2Cl)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H18ClN3O.C2HF3O2/c18-17-13(7-4-10-19-17)11-20-14-8-9-15(22)21-16(14)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-7,10,14,16,20H,8-9,11H2,(H,21,22);(H,6,7)/t14-,16+;/m1./s1
InChIKeyCHPGOZQZELGSGX-XMZRARIVSA-N
MW429.83 g/mol
LogP3.48
Rot. Bonds4

About (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid

(5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 146133721) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID146133721
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Name(5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2cccnc2Cl)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H18ClN3O.C2HF3O2/c18-17-13(7-4-10-19-17)11-20-14-8-9-15(22)21-16(14)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-7,10,14,16,20H,8-9,11H2,(H,21,22);(H,6,7)/t14-,16+;/m1./s1
InChIKeyCHPGOZQZELGSGX-XMZRARIVSA-N
XLogP3.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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
(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
CID 146133740
3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 146133712
4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyridine-2-carboxamide
CID 146147900
(5R,6S)-5-[(4-methyl-1H-pyrazol-5-yl)methylamino]-6-phenylpiperidin-2-one
CID 146133739
4-chloro-2-fluoro-N-[(2R,3R)-6-oxo-2-phenylpiperidin-3-yl]benzamide
CID 95771187
2,2-difluoro-N-[(2S,3R)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 138684556
4-chloro-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 146130814
N-[(2-chloro-3-pyridinyl)methyl]benzamide
CID 90812537
2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide
CID 146130848
(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155831828
(5S,6R)-5-hydroxy-6-phenylpiperidin-2-one
CID 102384339

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid (CID 146133721) is (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2cccnc2Cl)[C@H](c2ccccc2)N1.
What is the InChIKey of (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CHPGOZQZELGSGX-XMZRARIVSA-N. The full InChI is InChI=1S/C17H18ClN3O.C2HF3O2/c18-17-13(7-4-10-19-17)11-20-14-8-9-15(22)21-16(14)12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-7,10,14,16,20H,8-9,11H2,(H,21,22);(H,6,7)/t14-,16+;/m1./s1.
What are the key properties of (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
(5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(2-chloro-3-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146133721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).