(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H23ClF3N3O4 — CID 46798262

IUPAC(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H23ClF3N3O4/c1-31-17-12-19(33-3)18(32-2)10-14(17)4-5-20(30)28-6-8-29(9-7-28)21-16(23)11-15(13-27-21)22(24,25)26/h4-5,10-13H,6-9H2,1-3H3/b5-4+
InChIKeyQDLSZQSSICMZLS-SNAWJCMRSA-N
MW485.89 g/mol
LogP4.14
Rot. Bonds6

About (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 46798262) has the molecular formula C22H23ClF3N3O4 and a molecular weight of 485.89 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID46798262
Molecular FormulaC22H23ClF3N3O4
Molecular Weight485.89 g/mol
Exact Mass485.13
IUPAC Name(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H23ClF3N3O4/c1-31-17-12-19(33-3)18(32-2)10-14(17)4-5-20(30)28-6-8-29(9-7-28)21-16(23)11-15(13-27-21)22(24,25)26/h4-5,10-13H,6-9H2,1-3H3/b5-4+
InChIKeyQDLSZQSSICMZLS-SNAWJCMRSA-N
XLogP4.14
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
(E)-3-(3-bromophenyl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 24681509
(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27826513
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 46652261
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 24584235
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 31710438
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate
CID 5073613
[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]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 46798262) is (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QDLSZQSSICMZLS-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H23ClF3N3O4/c1-31-17-12-19(33-3)18(32-2)10-14(17)4-5-20(30)28-6-8-29(9-7-28)21-16(23)11-15(13-27-21)22(24,25)26/h4-5,10-13H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 485.89 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46798262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).