1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one

C21H22ClF3N4O — CID 1477047

IUPAC1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClF3N4O/c1-27(2)8-7-19(30)15-3-5-17(6-4-15)28-9-11-29(12-10-28)20-18(22)13-16(14-26-20)21(23,24)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyPREYRGJHMBHTNF-UHFFFAOYSA-N
MW438.88 g/mol
LogP4.34
Rot. Bonds5

About 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one

1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1477047) has the molecular formula C21H22ClF3N4O and a molecular weight of 438.88 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID1477047
Molecular FormulaC21H22ClF3N4O
Molecular Weight438.88 g/mol
Exact Mass438.14
IUPAC Name1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClF3N4O/c1-27(2)8-7-19(30)15-3-5-17(6-4-15)28-9-11-29(12-10-28)20-18(22)13-16(14-26-20)21(23,24)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyPREYRGJHMBHTNF-UHFFFAOYSA-N
XLogP4.34
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 46458288
2-acetamido-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
CID 110208706
N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide
CID 135527871
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N,2-dimethylpropanamide
CID 110208949
2-[(2-chloroacetyl)amino]-5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methylbenzamide
CID 110208767
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
(E)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1485961
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one (CID 1477047) is 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is PREYRGJHMBHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O/c1-27(2)8-7-19(30)15-3-5-17(6-4-15)28-9-11-29(12-10-28)20-18(22)13-16(14-26-20)21(23,24)25/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 438.88 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1477047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).