(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid

C18H15F4N3O2 — CID 156549964

IUPAC(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1CCN1c1nc(-c2cc(/C=C/C(=O)O)ccc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C18H15F4N3O2/c1-10-6-7-25(10)17-23-14(9-15(24-17)18(20,21)22)12-8-11(2-4-13(12)19)3-5-16(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)/b5-3+/t10-/m0/s1
InChIKeyWOQXUUIFMPBPPK-GFAPAMAISA-N
MW381.33 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid

(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid (PubChem CID 156549964) has the molecular formula C18H15F4N3O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
PubChem CID156549964
Molecular FormulaC18H15F4N3O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1CCN1c1nc(-c2cc(/C=C/C(=O)O)ccc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C18H15F4N3O2/c1-10-6-7-25(10)17-23-14(9-15(24-17)18(20,21)22)12-8-11(2-4-13(12)19)3-5-16(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)/b5-3+/t10-/m0/s1
InChIKeyWOQXUUIFMPBPPK-GFAPAMAISA-N
XLogP4.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.00
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 (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid (CID 156549964) is (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid is C[C@H]1CCN1c1nc(-c2cc(/C=C/C(=O)O)ccc2F)cc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is WOQXUUIFMPBPPK-GFAPAMAISA-N. The full InChI is InChI=1S/C18H15F4N3O2/c1-10-6-7-25(10)17-23-14(9-15(24-17)18(20,21)22)12-8-11(2-4-13(12)19)3-5-16(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)/b5-3+/t10-/m0/s1.
What are the key properties of (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 381.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 156549964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).