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

C19H18F5N3O3 — CID 146133740

IUPAC(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2cc(F)ncc2F)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H17F2N3O.C2HF3O2/c18-13-10-21-15(19)8-12(13)9-20-14-6-7-16(23)22-17(14)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,8,10,14,17,20H,6-7,9H2,(H,22,23);(H,6,7)/t14-,17+;/m1./s1
InChIKeyZIWWNIXMBACLKP-CVLQQERVSA-N
MW431.36 g/mol
LogP3.10
Rot. Bonds4

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

(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 146133740) has the molecular formula C19H18F5N3O3 and a molecular weight of 431.36 g/mol. Its IUPAC name is (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID146133740
Molecular FormulaC19H18F5N3O3
Molecular Weight431.36 g/mol
Exact Mass431.13
IUPAC Name(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2cc(F)ncc2F)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H17F2N3O.C2HF3O2/c18-13-10-21-15(19)8-12(13)9-20-14-6-7-16(23)22-17(14)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,8,10,14,17,20H,6-7,9H2,(H,22,23);(H,6,7)/t14-,17+;/m1./s1
InChIKeyZIWWNIXMBACLKP-CVLQQERVSA-N
XLogP3.10
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid (CID 146133740) is (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC[C@@H](NCc2cc(F)ncc2F)[C@H](c2ccccc2)N1.
What is the InChIKey of (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZIWWNIXMBACLKP-CVLQQERVSA-N. The full InChI is InChI=1S/C17H17F2N3O.C2HF3O2/c18-13-10-21-15(19)8-12(13)9-20-14-6-7-16(23)22-17(14)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,8,10,14,17,20H,6-7,9H2,(H,22,23);(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid?
(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 431.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146133740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).