(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid

C19H19ClF3N3O3 — CID 146136564

IUPAC(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2ccncc2Cl)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H18ClN3O.C2HF3O2/c18-14-11-19-9-8-13(14)10-20-15-6-7-16(22)21-17(15)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,8-9,11,15,17,20H,6-7,10H2,(H,21,22);(H,6,7)/t15-,17+;/m1./s1
InChIKeyJJOPYINAXODRBJ-KALLACGZSA-N
MW429.83 g/mol
LogP3.48
Rot. Bonds4

About (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid

(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 146136564) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID146136564
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Name(5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2ccncc2Cl)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H18ClN3O.C2HF3O2/c18-14-11-19-9-8-13(14)10-20-15-6-7-16(22)21-17(15)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,8-9,11,15,17,20H,6-7,10H2,(H,21,22);(H,6,7)/t15-,17+;/m1./s1
InChIKeyJJOPYINAXODRBJ-KALLACGZSA-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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid (CID 146136564) is (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2ccncc2Cl)[C@H](c2ccccc2)N1.
What is the InChIKey of (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JJOPYINAXODRBJ-KALLACGZSA-N. The full InChI is InChI=1S/C17H18ClN3O.C2HF3O2/c18-14-11-19-9-8-13(14)10-20-15-6-7-16(22)21-17(15)12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5,8-9,11,15,17,20H,6-7,10H2,(H,21,22);(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (5R,6S)-5-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
(5R,6S)-5-[(3-chloro-4-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-[(3-chloro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146136564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).