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

C22H28ClF3N4O — CID 167426889

IUPAC1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)CC1(C)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C22H28ClF3N4O/c1-21(15-28(2)3)7-10-29(11-8-21)18-12-19(23)27-13-17(18)5-4-16-6-9-30(14-16)20(31)22(24,25)26/h12-13,16H,6-11,14-15H2,1-3H3
InChIKeyBYOFJJHHBBTLDV-UHFFFAOYSA-N
MW456.94 g/mol
LogP3.67
Rot. Bonds3

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

1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167426889) has the molecular formula C22H28ClF3N4O and a molecular weight of 456.94 g/mol. Its IUPAC name is 1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167426889
Molecular FormulaC22H28ClF3N4O
Molecular Weight456.94 g/mol
Exact Mass456.19
IUPAC Name1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)CC1(C)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C22H28ClF3N4O/c1-21(15-28(2)3)7-10-29(11-8-21)18-12-19(23)27-13-17(18)5-4-16-6-9-30(14-16)20(31)22(24,25)26/h12-13,16H,6-11,14-15H2,1-3H3
InChIKeyBYOFJJHHBBTLDV-UHFFFAOYSA-N
XLogP3.67
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[4-[1-[(3-Chloro-4-pyridinyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 71872027
[1-(3-Chloro-4-pyridinyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 132283562
7-Chloro-1-cyclopentyl-3-(difluoromethyl)-4-methyl-1,6-naphthyridin-2-one
CID 139580454
7-Chloro-3-(difluoromethyl)-4-methyl-1-pentan-3-yl-1,6-naphthyridin-2-one
CID 142374666
2-Chloro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;ethane
CID 144826520
1-[3-[[2-Chloro-5-(trifluoromethyl)pyridin-4-yl]amino]propyl]piperidin-2-one
CID 155269866
6-Chloro-3,3-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-2-one
CID 157034613
3-[3-[[2-Chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 162767469
1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 167426589
1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
CID 167426621
N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 167426766
2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 167426784

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167426889) is 1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CN(C)CC1(C)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-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is BYOFJJHHBBTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N4O/c1-21(15-28(2)3)7-10-29(11-8-21)18-12-19(23)27-13-17(18)5-4-16-6-9-30(14-16)20(31)22(24,25)26/h12-13,16H,6-11,14-15H2,1-3H3.
What are the key properties of 1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 456.94 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-chloro-4-[4-[(dimethylamino)methyl]-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167426889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).