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

C26H21F7N4O3S — CID 130177063

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC(F)CC2)c1
InChIInChI=1S/C26H21F7N4O3S/c27-19-5-8-37(9-6-19)41(39,40)21-3-1-2-15(12-21)22(23(34)38)14-20-4-7-35-24(36-20)16-10-17(25(28,29)30)13-18(11-16)26(31,32)33/h1-4,7,10-14,19H,5-6,8-9H2,(H2,34,38)/b22-14+
InChIKeyXLFSEFLKLLSIIY-HYARGMPZSA-N
MW602.53 g/mol
LogP5.33
Rot. Bonds6

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130177063) has the molecular formula C26H21F7N4O3S and a molecular weight of 602.53 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID130177063
Molecular FormulaC26H21F7N4O3S
Molecular Weight602.53 g/mol
Exact Mass602.12
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC(F)CC2)c1
InChIInChI=1S/C26H21F7N4O3S/c27-19-5-8-37(9-6-19)41(39,40)21-3-1-2-15(12-21)22(23(34)38)14-20-4-7-35-24(36-20)16-10-17(25(28,29)30)13-18(11-16)26(31,32)33/h1-4,7,10-14,19H,5-6,8-9H2,(H2,34,38)/b22-14+
InChIKeyXLFSEFLKLLSIIY-HYARGMPZSA-N
XLogP5.33
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 130177063) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-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-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC(F)CC2)c1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is XLFSEFLKLLSIIY-HYARGMPZSA-N. The full InChI is InChI=1S/C26H21F7N4O3S/c27-19-5-8-37(9-6-19)41(39,40)21-3-1-2-15(12-21)22(23(34)38)14-20-4-7-35-24(36-20)16-10-17(25(28,29)30)13-18(11-16)26(31,32)33/h1-4,7,10-14,19H,5-6,8-9H2,(H2,34,38)/b22-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 602.53 g/mol, XLogP of 5.33, 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-[3-(4-fluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130177063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).