(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide

C23H28F2N2O — CID 59031469

IUPAC(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)N(C)C
InChIInChI=1S/C23H28F2N2O/c1-13(2)26-18-10-8-17(9-11-18)20-16(5)21(24)19(15(4)22(20)25)12-14(3)23(28)27(6)7/h8-13,26H,1-7H3/b14-12+
InChIKeyZNPMSXRQKYKTRV-WYMLVPIESA-N
MW386.49 g/mol
LogP5.56
Rot. Bonds5

About (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide

(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide (PubChem CID 59031469) has the molecular formula C23H28F2N2O and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide
PubChem CID59031469
Molecular FormulaC23H28F2N2O
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)N(C)C
InChIInChI=1S/C23H28F2N2O/c1-13(2)26-18-10-8-17(9-11-18)20-16(5)21(24)19(15(4)22(20)25)12-14(3)23(28)27(6)7/h8-13,26H,1-7H3/b14-12+
InChIKeyZNPMSXRQKYKTRV-WYMLVPIESA-N
XLogP5.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
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-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide?
The IUPAC name of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide (CID 59031469) is (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide?
The canonical SMILES for (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide is C/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)N(C)C.
What is the InChIKey of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide?
The InChIKey is ZNPMSXRQKYKTRV-WYMLVPIESA-N. The full InChI is InChI=1S/C23H28F2N2O/c1-13(2)26-18-10-8-17(9-11-18)20-16(5)21(24)19(15(4)22(20)25)12-14(3)23(28)27(6)7/h8-13,26H,1-7H3/b14-12+.
What are the key properties of (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide?
(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide has a molecular weight of 386.49 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide is sourced from PubChem (CID 59031469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).