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

C26H22F6N4O3S — CID 130177066

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H22F6N4O3S/c27-25(28,29)18-12-17(13-19(14-18)26(30,31)32)24-34-9-8-20(35-24)15-22(23(33)37)16-4-6-21(7-5-16)40(38,39)36-10-2-1-3-11-36/h4-9,12-15H,1-3,10-11H2,(H2,33,37)/b22-15+
InChIKeyJGQQSNFGRLSNKA-PXLXIMEGSA-N
MW584.54 g/mol
LogP5.38
Rot. Bonds6

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 130177066) has the molecular formula C26H22F6N4O3S and a molecular weight of 584.54 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID130177066
Molecular FormulaC26H22F6N4O3S
Molecular Weight584.54 g/mol
Exact Mass584.13
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H22F6N4O3S/c27-25(28,29)18-12-17(13-19(14-18)26(30,31)32)24-34-9-8-20(35-24)15-22(23(33)37)16-4-6-21(7-5-16)40(38,39)36-10-2-1-3-11-36/h4-9,12-15H,1-3,10-11H2,(H2,33,37)/b22-15+
InChIKeyJGQQSNFGRLSNKA-PXLXIMEGSA-N
XLogP5.38
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 130177066) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is JGQQSNFGRLSNKA-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H22F6N4O3S/c27-25(28,29)18-12-17(13-19(14-18)26(30,31)32)24-34-9-8-20(35-24)15-22(23(33)37)16-4-6-21(7-5-16)40(38,39)36-10-2-1-3-11-36/h4-9,12-15H,1-3,10-11H2,(H2,33,37)/b22-15+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 584.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 130177066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).