1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C19H21ClF3N3O2 — CID 167427309

IUPAC1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C19H21ClF3N3O2/c1-18(28)5-8-25(9-6-18)15-10-16(20)24-11-14(15)3-2-13-4-7-26(12-13)17(27)19(21,22)23/h10-11,13,28H,4-9,12H2,1H3
InChIKeyQABWQKWSQGVUGT-UHFFFAOYSA-N
MW415.84 g/mol
LogP2.85
Rot. Bonds1

About 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167427309) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167427309
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C19H21ClF3N3O2/c1-18(28)5-8-25(9-6-18)15-10-16(20)24-11-14(15)3-2-13-4-7-26(12-13)17(27)19(21,22)23/h10-11,13,28H,4-9,12H2,1H3
InChIKeyQABWQKWSQGVUGT-UHFFFAOYSA-N
XLogP2.85
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167427309) is 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC1(O)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is QABWQKWSQGVUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c1-18(28)5-8-25(9-6-18)15-10-16(20)24-11-14(15)3-2-13-4-7-26(12-13)17(27)19(21,22)23/h10-11,13,28H,4-9,12H2,1H3.
What are the key properties of 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 415.84 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167427309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).