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

C22H28ClF3N4O — CID 167426881

IUPAC1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)CCC1CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C22H28ClF3N4O/c1-28(2)9-5-16-6-10-29(11-7-16)19-13-20(23)27-14-18(19)4-3-17-8-12-30(15-17)21(31)22(24,25)26/h13-14,16-17H,5-12,15H2,1-2H3
InChIKeyUWNDAQKKUYRPCE-UHFFFAOYSA-N
MW456.94 g/mol
LogP3.67
Rot. Bonds4

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

1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167426881) 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-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167426881
Molecular FormulaC22H28ClF3N4O
Molecular Weight456.94 g/mol
Exact Mass456.19
IUPAC Name1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)CCC1CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C22H28ClF3N4O/c1-28(2)9-5-16-6-10-29(11-7-16)19-13-20(23)27-14-18(19)4-3-17-8-12-30(15-17)21(31)22(24,25)26/h13-14,16-17H,5-12,15H2,1-2H3
InChIKeyUWNDAQKKUYRPCE-UHFFFAOYSA-N
XLogP3.67
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

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[1-(3-Chloro-4-pyridinyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 132283562
2-Chloro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 118008445
4-chloro-2-[2-[2-(4,4-difluoropiperidin-1-yl)-3-methylcycloprop-2-en-1-yl]-3-iminopropyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 130390484
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
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1-[4-(2-chloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;ethane
CID 142529718
7-Chloro-3-(2,6-difluorocyclohexa-1,5-dien-1-yl)-1-propan-2-yl-1,6-naphthyridin-2-one
CID 144598415
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
[2-Chloro-5-(trifluoromethyl)-4-pyridinyl]-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methanone;molecular hydrogen
CID 156874363

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167426881) is 1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-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-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CN(C)CCC1CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is UWNDAQKKUYRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N4O/c1-28(2)9-5-16-6-10-29(11-7-16)19-13-20(23)27-14-18(19)4-3-17-8-12-30(15-17)21(31)22(24,25)26/h13-14,16-17H,5-12,15H2,1-2H3.
What are the key properties of 1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-[4-[2-(dimethylamino)ethyl]piperidin-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, 4 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-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167426881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).