1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H26F3N5O6 — CID 149065299

IUPAC1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)COC1OC(CO)C(O)C1O
InChIInChI=1S/C22H26F3N5O6/c23-22(24,25)15-3-1-2-4-16(15)29-21(34)28-13-5-7-14(8-6-13)30(27)9-12(26)11-35-20-19(33)18(32)17(10-31)36-20/h1-9,17-20,31-33H,10-11,26-27H2,(H2,28,29,34)/b12-9-
InChIKeyQMQHYTNFAYENKD-XFXZXTDPSA-N
MW513.47 g/mol
LogP1.29
Rot. Bonds8

About 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 149065299) has the molecular formula C22H26F3N5O6 and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID149065299
Molecular FormulaC22H26F3N5O6
Molecular Weight513.47 g/mol
Exact Mass513.18
IUPAC Name1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESN/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)COC1OC(CO)C(O)C1O
InChIInChI=1S/C22H26F3N5O6/c23-22(24,25)15-3-1-2-4-16(15)29-21(34)28-13-5-7-14(8-6-13)30(27)9-12(26)11-35-20-19(33)18(32)17(10-31)36-20/h1-9,17-20,31-33H,10-11,26-27H2,(H2,28,29,34)/b12-9-
InChIKeyQMQHYTNFAYENKD-XFXZXTDPSA-N
XLogP1.29
TPSA175.56 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 51.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 149065299) is 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is N/C(=C\N(N)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1)COC1OC(CO)C(O)C1O.
What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is QMQHYTNFAYENKD-XFXZXTDPSA-N. The full InChI is InChI=1S/C22H26F3N5O6/c23-22(24,25)15-3-1-2-4-16(15)29-21(34)28-13-5-7-14(8-6-13)30(27)9-12(26)11-35-20-19(33)18(32)17(10-31)36-20/h1-9,17-20,31-33H,10-11,26-27H2,(H2,28,29,34)/b12-9-.
What are the key properties of 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 513.47 g/mol, XLogP of 1.29, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(Z)-2-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyprop-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 149065299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).