1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C28H20F5N5O3 — CID 90644961

IUPAC1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(F)c2)CC1
InChIInChI=1S/C28H20F5N5O3/c29-17-4-6-18(7-5-17)35-24(39)27(11-12-27)25(40)36-20-8-9-22(21(30)15-20)41-23-10-13-34-26(38-23)37-19-3-1-2-16(14-19)28(31,32)33/h1-10,13-15H,11-12H2,(H,35,39)(H,36,40)(H,34,37,38)
InChIKeySWODSVHOTLARGG-UHFFFAOYSA-N
MW569.49 g/mol
LogP6.67
Rot. Bonds8

About 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 90644961) has the molecular formula C28H20F5N5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID90644961
Molecular FormulaC28H20F5N5O3
Molecular Weight569.49 g/mol
Exact Mass569.15
IUPAC Name1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(F)c2)CC1
InChIInChI=1S/C28H20F5N5O3/c29-17-4-6-18(7-5-17)35-24(39)27(11-12-27)25(40)36-20-8-9-22(21(30)15-20)41-23-10-13-34-26(38-23)37-19-3-1-2-16(14-19)28(31,32)33/h1-10,13-15H,11-12H2,(H,35,39)(H,36,40)(H,34,37,38)
InChIKeySWODSVHOTLARGG-UHFFFAOYSA-N
XLogP6.67
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 90644961) is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(F)c2)CC1.
What is the InChIKey of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is SWODSVHOTLARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N5O3/c29-17-4-6-18(7-5-17)35-24(39)27(11-12-27)25(40)36-20-8-9-22(21(30)15-20)41-23-10-13-34-26(38-23)37-19-3-1-2-16(14-19)28(31,32)33/h1-10,13-15H,11-12H2,(H,35,39)(H,36,40)(H,34,37,38).
What are the key properties of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 569.49 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).