1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea

C20H23F4N5O — CID 148560087

IUPAC1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCC/C(N)=C/N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C20H23F4N5O/c1-2-3-6-13(25)12-29(26)18-10-9-14(11-16(18)21)27-19(30)28-17-8-5-4-7-15(17)20(22,23)24/h4-5,7-12H,2-3,6,25-26H2,1H3,(H2,27,28,30)/b13-12-
InChIKeyMUVDSIQGTRHHRX-SEYXRHQNSA-N
MW425.43 g/mol
LogP5.16
Rot. Bonds7

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

1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 148560087) has the molecular formula C20H23F4N5O and a molecular weight of 425.43 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID148560087
Molecular FormulaC20H23F4N5O
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC Name1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCC/C(N)=C/N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C20H23F4N5O/c1-2-3-6-13(25)12-29(26)18-10-9-14(11-16(18)21)27-19(30)28-17-8-5-4-7-15(17)20(22,23)24/h4-5,7-12H,2-3,6,25-26H2,1H3,(H2,27,28,30)/b13-12-
InChIKeyMUVDSIQGTRHHRX-SEYXRHQNSA-N
XLogP5.16
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.16
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-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 148560087) is 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCC/C(N)=C/N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1F.
What is the InChIKey of 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MUVDSIQGTRHHRX-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H23F4N5O/c1-2-3-6-13(25)12-29(26)18-10-9-14(11-16(18)21)27-19(30)28-17-8-5-4-7-15(17)20(22,23)24/h4-5,7-12H,2-3,6,25-26H2,1H3,(H2,27,28,30)/b13-12-.
What are the key properties of 1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 425.43 g/mol, XLogP of 5.16, 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-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 148560087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).