(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide

C24H20ClF3N4O2 — CID 11598324

IUPAC(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Oc2ccnc(N3CCCC3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O2/c25-20-8-7-17(15-19(20)24(26,27)28)30-21(33)9-6-16-4-3-5-18(14-16)34-22-10-11-29-23(31-22)32-12-1-2-13-32/h3-11,14-15H,1-2,12-13H2,(H,30,33)/b9-6+
InChIKeyFZAKBMIWFIGWFR-RMKNXTFCSA-N
MW488.90 g/mol
LogP6.19
Rot. Bonds6

About (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide

(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide (PubChem CID 11598324) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
PubChem CID11598324
Molecular FormulaC24H20ClF3N4O2
Molecular Weight488.90 g/mol
Exact Mass488.12
IUPAC Name(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Oc2ccnc(N3CCCC3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20ClF3N4O2/c25-20-8-7-17(15-19(20)24(26,27)28)30-21(33)9-6-16-4-3-5-18(14-16)34-22-10-11-29-23(31-22)32-12-1-2-13-32/h3-11,14-15H,1-2,12-13H2,(H,30,33)/b9-6+
InChIKeyFZAKBMIWFIGWFR-RMKNXTFCSA-N
XLogP6.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.19
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)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide (CID 11598324) is (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide is O=C(/C=C/c1cccc(Oc2ccnc(N3CCCC3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The InChIKey is FZAKBMIWFIGWFR-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c25-20-8-7-17(15-19(20)24(26,27)28)30-21(33)9-6-16-4-3-5-18(14-16)34-22-10-11-29-23(31-22)32-12-1-2-13-32/h3-11,14-15H,1-2,12-13H2,(H,30,33)/b9-6+.
What are the key properties of (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide?
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide has a molecular weight of 488.90 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 11598324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).