2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid

C20H20F3N3O3 — CID 66837107

IUPAC2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid
SMILESCc1cc(N2CCN(C(=O)/C=C/C(F)(F)F)CC2CC(=O)O)c2ccccc2n1
InChIInChI=1S/C20H20F3N3O3/c1-13-10-17(15-4-2-3-5-16(15)24-13)26-9-8-25(12-14(26)11-19(28)29)18(27)6-7-20(21,22)23/h2-7,10,14H,8-9,11-12H2,1H3,(H,28,29)/b7-6+
InChIKeyGSVCHBWKXFEKRX-VOTSOKGWSA-N
MW407.39 g/mol
LogP3.15
Rot. Bonds4

About 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid

2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid (PubChem CID 66837107) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid
PubChem CID66837107
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid
SMILESCc1cc(N2CCN(C(=O)/C=C/C(F)(F)F)CC2CC(=O)O)c2ccccc2n1
InChIInChI=1S/C20H20F3N3O3/c1-13-10-17(15-4-2-3-5-16(15)24-13)26-9-8-25(12-14(26)11-19(28)29)18(27)6-7-20(21,22)23/h2-7,10,14H,8-9,11-12H2,1H3,(H,28,29)/b7-6+
InChIKeyGSVCHBWKXFEKRX-VOTSOKGWSA-N
XLogP3.15
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid (CID 66837107) is 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid is Cc1cc(N2CCN(C(=O)/C=C/C(F)(F)F)CC2CC(=O)O)c2ccccc2n1.
What is the InChIKey of 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid?
The InChIKey is GSVCHBWKXFEKRX-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13-10-17(15-4-2-3-5-16(15)24-13)26-9-8-25(12-14(26)11-19(28)29)18(27)6-7-20(21,22)23/h2-7,10,14H,8-9,11-12H2,1H3,(H,28,29)/b7-6+.
What are the key properties of 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid?
2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid has a molecular weight of 407.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylquinolin-4-yl)-4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 66837107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).