(2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide

C22H25F3N2O — CID 162551792

IUPAC(2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide
SMILESCC/C(=C\c1cc(C)c(-c2ccc(NCCC(F)(F)F)cc2)cc1C)C(N)=O
InChIInChI=1S/C22H25F3N2O/c1-4-16(21(26)28)13-18-11-15(3)20(12-14(18)2)17-5-7-19(8-6-17)27-10-9-22(23,24)25/h5-8,11-13,27H,4,9-10H2,1-3H3,(H2,26,28)/b16-13+
InChIKeySRWLWILRUWVUNK-DTQAZKPQSA-N
MW390.45 g/mol
LogP5.61
Rot. Bonds7

About (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide

(2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide (PubChem CID 162551792) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide.

Molecular Properties

Compound Name(2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide
PubChem CID162551792
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name(2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide
SMILESCC/C(=C\c1cc(C)c(-c2ccc(NCCC(F)(F)F)cc2)cc1C)C(N)=O
InChIInChI=1S/C22H25F3N2O/c1-4-16(21(26)28)13-18-11-15(3)20(12-14(18)2)17-5-7-19(8-6-17)27-10-9-22(23,24)25/h5-8,11-13,27H,4,9-10H2,1-3H3,(H2,26,28)/b16-13+
InChIKeySRWLWILRUWVUNK-DTQAZKPQSA-N
XLogP5.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.61
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 (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide?
The IUPAC name of (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide (CID 162551792) is (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide.
What is the SMILES notation for (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide?
The canonical SMILES for (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide is CC/C(=C\c1cc(C)c(-c2ccc(NCCC(F)(F)F)cc2)cc1C)C(N)=O.
What is the InChIKey of (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide?
The InChIKey is SRWLWILRUWVUNK-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-4-16(21(26)28)13-18-11-15(3)20(12-14(18)2)17-5-7-19(8-6-17)27-10-9-22(23,24)25/h5-8,11-13,27H,4,9-10H2,1-3H3,(H2,26,28)/b16-13+.
What are the key properties of (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide?
(2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide has a molecular weight of 390.45 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2,5-dimethyl-4-[4-(3,3,3-trifluoropropylamino)phenyl]phenyl]methylidene]butanamide is sourced from PubChem (CID 162551792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).