(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C27H23F3N2O2 — CID 135302446

IUPAC(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NC(c1ccccc1)c1cccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H23F3N2O2/c1-2-24(33)32-26(21-8-4-3-5-9-21)22-10-6-7-19(17-22)13-16-25(34)31-18-20-11-14-23(15-12-20)27(28,29)30/h2-17,26H,1,18H2,(H,31,34)(H,32,33)/b16-13+
InChIKeyDMKUMGPQNYSTIL-DTQAZKPQSA-N
MW464.49 g/mol
LogP5.43
Rot. Bonds8

About (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 135302446) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID135302446
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NC(c1ccccc1)c1cccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H23F3N2O2/c1-2-24(33)32-26(21-8-4-3-5-9-21)22-10-6-7-19(17-22)13-16-25(34)31-18-20-11-14-23(15-12-20)27(28,29)30/h2-17,26H,1,18H2,(H,31,34)(H,32,33)/b16-13+
InChIKeyDMKUMGPQNYSTIL-DTQAZKPQSA-N
XLogP5.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 135302446) is (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NC(c1ccccc1)c1cccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is DMKUMGPQNYSTIL-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c1-2-24(33)32-26(21-8-4-3-5-9-21)22-10-6-7-19(17-22)13-16-25(34)31-18-20-11-14-23(15-12-20)27(28,29)30/h2-17,26H,1,18H2,(H,31,34)(H,32,33)/b16-13+.
What are the key properties of (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 464.49 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[phenyl-(prop-2-enoylamino)methyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 135302446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).