(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide

C26H23F6N5O3S — CID 130177046

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1
InChIInChI=1S/C26H23F6N5O3S/c1-36-7-9-37(10-8-36)41(39,40)21-4-2-3-16(13-21)22(23(33)38)15-20-5-6-34-24(35-20)17-11-18(25(27,28)29)14-19(12-17)26(30,31)32/h2-6,11-15H,7-10H2,1H3,(H2,33,38)/b22-15+
InChIKeyRXGZNDWOHCZVQX-PXLXIMEGSA-N
MW599.56 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130177046) has the molecular formula C26H23F6N5O3S and a molecular weight of 599.56 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID130177046
Molecular FormulaC26H23F6N5O3S
Molecular Weight599.56 g/mol
Exact Mass599.14
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1
InChIInChI=1S/C26H23F6N5O3S/c1-36-7-9-37(10-8-36)41(39,40)21-4-2-3-16(13-21)22(23(33)38)15-20-5-6-34-24(35-20)17-11-18(25(27,28)29)14-19(12-17)26(30,31)32/h2-6,11-15H,7-10H2,1H3,(H2,33,38)/b22-15+
InChIKeyRXGZNDWOHCZVQX-PXLXIMEGSA-N
XLogP4.14
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide (CID 130177046) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide is CN1CCN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CC1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is RXGZNDWOHCZVQX-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H23F6N5O3S/c1-36-7-9-37(10-8-36)41(39,40)21-4-2-3-16(13-21)22(23(33)38)15-20-5-6-34-24(35-20)17-11-18(25(27,28)29)14-19(12-17)26(30,31)32/h2-6,11-15H,7-10H2,1H3,(H2,33,38)/b22-15+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 599.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130177046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).