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

C27H24F6N4O4S — CID 130176996

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
SMILESCC1(C)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CCO1
InChIInChI=1S/C27H24F6N4O4S/c1-25(2)15-37(8-9-41-25)42(39,40)21-5-3-4-16(12-21)22(23(34)38)14-20-6-7-35-24(36-20)17-10-18(26(28,29)30)13-19(11-17)27(31,32)33/h3-7,10-14H,8-9,15H2,1-2H3,(H2,34,38)/b22-14+
InChIKeyWQUYRRWALOUIMP-HYARGMPZSA-N
MW614.57 g/mol
LogP5.01
Rot. Bonds6

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130176996) has the molecular formula C27H24F6N4O4S and a molecular weight of 614.57 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
PubChem CID130176996
Molecular FormulaC27H24F6N4O4S
Molecular Weight614.57 g/mol
Exact Mass614.14
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
SMILESCC1(C)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CCO1
InChIInChI=1S/C27H24F6N4O4S/c1-25(2)15-37(8-9-41-25)42(39,40)21-5-3-4-16(12-21)22(23(34)38)14-20-6-7-35-24(36-20)17-10-18(26(28,29)30)13-19(11-17)27(31,32)33/h3-7,10-14H,8-9,15H2,1-2H3,(H2,34,38)/b22-14+
InChIKeyWQUYRRWALOUIMP-HYARGMPZSA-N
XLogP5.01
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide (CID 130176996) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide is CC1(C)CN(S(=O)(=O)c2cccc(/C(=C\c3ccnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)C(N)=O)c2)CCO1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is WQUYRRWALOUIMP-HYARGMPZSA-N. The full InChI is InChI=1S/C27H24F6N4O4S/c1-25(2)15-37(8-9-41-25)42(39,40)21-5-3-4-16(12-21)22(23(34)38)14-20-6-7-35-24(36-20)17-10-18(26(28,29)30)13-19(11-17)27(31,32)33/h3-7,10-14H,8-9,15H2,1-2H3,(H2,34,38)/b22-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 614.57 g/mol, XLogP of 5.01, 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-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130176996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).