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

C19H22F3N5O2 — CID 145136784

IUPAC1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)CCCO
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)16-5-1-2-6-17(16)26-18(29)25-14-7-9-15(10-8-14)27(24)12-13(23)4-3-11-28/h1-2,5-10,12,28H,3-4,11,23-24H2,(H2,25,26,29)/b13-12-
InChIKeyMCOVSSXZGLEZJW-SEYXRHQNSA-N
MW409.41 g/mol
LogP3.60
Rot. Bonds7

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

1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 145136784) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID145136784
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)CCCO
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)16-5-1-2-6-17(16)26-18(29)25-14-7-9-15(10-8-14)27(24)12-13(23)4-3-11-28/h1-2,5-10,12,28H,3-4,11,23-24H2,(H2,25,26,29)/b13-12-
InChIKeyMCOVSSXZGLEZJW-SEYXRHQNSA-N
XLogP3.60
TPSA116.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 145136784) is 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is N/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)CCCO.
What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MCOVSSXZGLEZJW-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c20-19(21,22)16-5-1-2-6-17(16)26-18(29)25-14-7-9-15(10-8-14)27(24)12-13(23)4-3-11-28/h1-2,5-10,12,28H,3-4,11,23-24H2,(H2,25,26,29)/b13-12-.
What are the key properties of 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 409.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145136784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).