1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H23F3N4O2 — CID 162555731

IUPAC1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCC(O)Nc2ccc3cnccc3c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)20-2-1-3-22(15-20)33-25(35)32-21-8-4-17(5-9-21)6-11-24(34)31-23-10-7-19-16-30-13-12-18(19)14-23/h1-5,7-10,12-16,24,31,34H,6,11H2,(H2,32,33,35)
InChIKeyZXVXBBJARKFSJT-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.26
Rot. Bonds7

About 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162555731) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162555731
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCC(O)Nc2ccc3cnccc3c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)20-2-1-3-22(15-20)33-25(35)32-21-8-4-17(5-9-21)6-11-24(34)31-23-10-7-19-16-30-13-12-18(19)14-23/h1-5,7-10,12-16,24,31,34H,6,11H2,(H2,32,33,35)
InChIKeyZXVXBBJARKFSJT-UHFFFAOYSA-N
XLogP6.26
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11574683
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162555731) is 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(CCC(O)Nc2ccc3cnccc3c2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZXVXBBJARKFSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c27-26(28,29)20-2-1-3-22(15-20)33-25(35)32-21-8-4-17(5-9-21)6-11-24(34)31-23-10-7-19-16-30-13-12-18(19)14-23/h1-5,7-10,12-16,24,31,34H,6,11H2,(H2,32,33,35).
What are the key properties of 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 480.49 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-hydroxy-3-(isoquinolin-6-ylamino)propyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162555731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).