(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

C25H32FN3O2 — CID 11611600

IUPAC(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(=O)NC(C)C)cc2F)cc1C)C(=O)NC(C)C
InChIInChI=1S/C25H32FN3O2/c1-14(2)27-24(30)18(7)11-19-10-17(6)22(12-16(19)5)21-9-8-20(13-23(21)26)29-25(31)28-15(3)4/h8-15H,1-7H3,(H,27,30)(H2,28,29,31)/b18-11+
InChIKeyWBMKFEWVYJAWHW-WOJGMQOQSA-N
MW425.55 g/mol
LogP5.57
Rot. Bonds6

About (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 11611600) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
PubChem CID11611600
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(=O)NC(C)C)cc2F)cc1C)C(=O)NC(C)C
InChIInChI=1S/C25H32FN3O2/c1-14(2)27-24(30)18(7)11-19-10-17(6)22(12-16(19)5)21-9-8-20(13-23(21)26)29-25(31)28-15(3)4/h8-15H,1-7H3,(H,27,30)(H2,28,29,31)/b18-11+
InChIKeyWBMKFEWVYJAWHW-WOJGMQOQSA-N
XLogP5.57
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 49780161
CID 49780161
CID 168291218
CID 168291218
CID 2337854
CID 2337854
CID 645692
CID 645692
CID 10289026
CID 10289026
CID 49780162
CID 49780162
CID 57509712
CID 57509712
CID 654416
CID 654416
CID 654873
CID 654873
CID 3245532
CID 3245532
CID 16189364
CID 16189364
CID 22430460
CID 22430460

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (CID 11611600) is (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is C/C(=C\c1cc(C)c(-c2ccc(NC(=O)NC(C)C)cc2F)cc1C)C(=O)NC(C)C.
What is the InChIKey of (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
The InChIKey is WBMKFEWVYJAWHW-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-14(2)27-24(30)18(7)11-19-10-17(6)22(12-16(19)5)21-9-8-20(13-23(21)26)29-25(31)28-15(3)4/h8-15H,1-7H3,(H,27,30)(H2,28,29,31)/b18-11+.
What are the key properties of (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?
(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 425.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 11611600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).