1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C19H21F4N5O — CID 145136839

IUPAC1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)CCCF
InChIInChI=1S/C19H21F4N5O/c20-11-3-4-13(24)12-28(25)15-9-7-14(8-10-15)26-18(29)27-17-6-2-1-5-16(17)19(21,22)23/h1-2,5-10,12H,3-4,11,24-25H2,(H2,26,27,29)/b13-12-
InChIKeyBTEVMEPEZKPYQX-SEYXRHQNSA-N
MW411.40 g/mol
LogP4.58
Rot. Bonds7

About 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 145136839) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID145136839
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)CCCF
InChIInChI=1S/C19H21F4N5O/c20-11-3-4-13(24)12-28(25)15-9-7-14(8-10-15)26-18(29)27-17-6-2-1-5-16(17)19(21,22)23/h1-2,5-10,12H,3-4,11,24-25H2,(H2,26,27,29)/b13-12-
InChIKeyBTEVMEPEZKPYQX-SEYXRHQNSA-N
XLogP4.58
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 145136839) is 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is N/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)CCCF.
What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BTEVMEPEZKPYQX-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H21F4N5O/c20-11-3-4-13(24)12-28(25)15-9-7-14(8-10-15)26-18(29)27-17-6-2-1-5-16(17)19(21,22)23/h1-2,5-10,12H,3-4,11,24-25H2,(H2,26,27,29)/b13-12-.
What are the key properties of 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 411.40 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145136839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).