(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

C23H30F3N5O2 — CID 177051808

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
SMILESC/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCc2nc(/C(=C/C(=N/C)C3CC3)C(C)C)oc21
InChIInChI=1S/C23H30F3N5O2/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/h10-13,15H,5-9,27H2,1-4H3,(H,30,32)/b14-10+,19-11-,28-17-,29-18-
InChIKeyQSZZXGWSCCUPBM-KCORYMHISA-N
MW465.52 g/mol
LogP4.16
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

(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 (PubChem CID 177051808) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 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.

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
PubChem CID177051808
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
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
SMILESC/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCc2nc(/C(=C/C(=N/C)C3CC3)C(C)C)oc21
InChIInChI=1S/C23H30F3N5O2/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/h10-13,15H,5-9,27H2,1-4H3,(H,30,32)/b14-10+,19-11-,28-17-,29-18-
InChIKeyQSZZXGWSCCUPBM-KCORYMHISA-N
XLogP4.16
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 177051808) 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.
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?
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 is C/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCc2nc(/C(=C/C(=N/C)C3CC3)C(C)C)oc21.
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?
The InChIKey is QSZZXGWSCCUPBM-KCORYMHISA-N. The full InChI is InChI=1S/C23H30F3N5O2/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/h10-13,15H,5-9,27H2,1-4H3,(H,30,32)/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?
(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 has a molecular weight of 465.52 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 177051808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).