1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline

C41H32FN5O3 — CID 158881866

IUPAC1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline
SMILESNc1ccc(Oc2ccnc(-c3ccccc3)c2)cc1.O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H18FN3O2.C17H14N2O/c25-18-6-8-19(9-7-18)27-24(29)28-20-10-12-21(13-11-20)30-22-14-15-26-23(16-22)17-4-2-1-3-5-17;18-14-6-8-15(9-7-14)20-16-10-11-19-17(12-16)13-4-2-1-3-5-13/h1-16H,(H2,27,28,29);1-12H,18H2
InChIKeyJDCYKNSQLZKANZ-UHFFFAOYSA-N
MW661.74 g/mol
LogP10.45
Rot. Bonds8

About 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline

1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline (PubChem CID 158881866) has the molecular formula C41H32FN5O3 and a molecular weight of 661.74 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline
PubChem CID158881866
Molecular FormulaC41H32FN5O3
Molecular Weight661.74 g/mol
Exact Mass661.25
IUPAC Name1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline
SMILESNc1ccc(Oc2ccnc(-c3ccccc3)c2)cc1.O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C24H18FN3O2.C17H14N2O/c25-18-6-8-19(9-7-18)27-24(29)28-20-10-12-21(13-11-20)30-22-14-15-26-23(16-22)17-4-2-1-3-5-17;18-14-6-8-15(9-7-14)20-16-10-11-19-17(12-16)13-4-2-1-3-5-13/h1-16H,(H2,27,28,29);1-12H,18H2
InChIKeyJDCYKNSQLZKANZ-UHFFFAOYSA-N
XLogP10.45
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]propan-2-one
CID 58272944
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 160708117
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
1-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297749
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 22936793
1-(4-fluorophenyl)-3-pyrimidin-2-ylurea
CID 4066669
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 174657001
N'-(4-fluorophenyl)-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11439538
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
CID 137031766
1-(4-fluorophenyl)-3-(2-phenoxyphenyl)urea
CID 971524

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline (CID 158881866) is 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline is Nc1ccc(Oc2ccnc(-c3ccccc3)c2)cc1.O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline?
The InChIKey is JDCYKNSQLZKANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2.C17H14N2O/c25-18-6-8-19(9-7-18)27-24(29)28-20-10-12-21(13-11-20)30-22-14-15-26-23(16-22)17-4-2-1-3-5-17;18-14-6-8-15(9-7-14)20-16-10-11-19-17(12-16)13-4-2-1-3-5-13/h1-16H,(H2,27,28,29);1-12H,18H2.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline?
1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline has a molecular weight of 661.74 g/mol, XLogP of 10.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline is sourced from PubChem (CID 158881866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).