(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane

C25H36F3N5O2 — CID 177051807

IUPAC(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane
SMILESC/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCc2nc(/C(=C/C(=N/C)C3CC3)C(C)C)oc21.CC
InChIInChI=1S/C23H30F3N5O2.C2H6/c1-12(2)14(10-17(28-3)13-8-9-13)22-31-16-7-5-6-15(20(16)33-22)30-21(32)18(29-4)11-19(27)23(24,25)26;1-2/h10-13,15H,5-9,27H2,1-4H3,(H,30,32);1-2H3/b14-10+,19-11-,28-17-,29-18-;
InChIKeyJCVPKVHFBRWAQQ-SSJWEKOSSA-N
MW495.59 g/mol
LogP5.19
Rot. Bonds7

About (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane

(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane (PubChem CID 177051807) has the molecular formula C25H36F3N5O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane.

Molecular Properties

Compound Name(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane
PubChem CID177051807
Molecular FormulaC25H36F3N5O2
Molecular Weight495.59 g/mol
Exact Mass495.28
IUPAC Name(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane
SMILESC/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCc2nc(/C(=C/C(=N/C)C3CC3)C(C)C)oc21.CC
InChIInChI=1S/C23H30F3N5O2.C2H6/c1-12(2)14(10-17(28-3)13-8-9-13)22-31-16-7-5-6-15(20(16)33-22)30-21(32)18(29-4)11-19(27)23(24,25)26;1-2/h10-13,15H,5-9,27H2,1-4H3,(H,30,32);1-2H3/b14-10+,19-11-,28-17-,29-18-;
InChIKeyJCVPKVHFBRWAQQ-SSJWEKOSSA-N
XLogP5.19
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane?
The IUPAC name of (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane (CID 177051807) is (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane.
What is the SMILES notation for (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane?
The canonical SMILES for (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane is C/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCc2nc(/C(=C/C(=N/C)C3CC3)C(C)C)oc21.CC.
What is the InChIKey of (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane?
The InChIKey is JCVPKVHFBRWAQQ-SSJWEKOSSA-N. The full InChI is InChI=1S/C23H30F3N5O2.C2H6/c1-12(2)14(10-17(28-3)13-8-9-13)22-31-16-7-5-6-15(20(16)33-22)30-21(32)18(29-4)11-19(27)23(24,25)26;1-2/h10-13,15H,5-9,27H2,1-4H3,(H,30,32);1-2H3/b14-10+,19-11-,28-17-,29-18-;.
What are the key properties of (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane?
(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane has a molecular weight of 495.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane is sourced from PubChem (CID 177051807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).