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

C30H26F3N5O5S — CID 90644943

IUPAC1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)cc3)n2)c1
InChIInChI=1S/C30H26F3N5O5S/c1-44(41,42)18-19-3-2-4-23(17-19)37-28-34-16-13-25(38-28)43-24-11-9-22(10-12-24)36-27(40)29(14-15-29)26(39)35-21-7-5-20(6-8-21)30(31,32)33/h2-13,16-17H,14-15,18H2,1H3,(H,35,39)(H,36,40)(H,34,37,38)
InChIKeyBPZWKCFQGZOCKL-UHFFFAOYSA-N
MW625.63 g/mol
LogP5.93
Rot. Bonds10

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

1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 90644943) has the molecular formula C30H26F3N5O5S and a molecular weight of 625.63 g/mol. Its IUPAC name is 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID90644943
Molecular FormulaC30H26F3N5O5S
Molecular Weight625.63 g/mol
Exact Mass625.16
IUPAC Name1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)cc3)n2)c1
InChIInChI=1S/C30H26F3N5O5S/c1-44(41,42)18-19-3-2-4-23(17-19)37-28-34-16-13-25(38-28)43-24-11-9-22(10-12-24)36-27(40)29(14-15-29)26(39)35-21-7-5-20(6-8-21)30(31,32)33/h2-13,16-17H,14-15,18H2,1H3,(H,35,39)(H,36,40)(H,34,37,38)
InChIKeyBPZWKCFQGZOCKL-UHFFFAOYSA-N
XLogP5.93
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 164620662
1-N'-[3-fluoro-4-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644955
1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644959
1-N'-[3-fluoro-4-[2-[N-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90680943
1-N'-[3-fluoro-4-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644964
1-N'-(3-methylphenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108980789
4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
CID 133398012
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123
1-N'-(4-fluorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982390
6-[2-(3-methylsulfonylanilino)pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
CID 122377977
1-[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59864165
4-methoxy-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidin-2-amine
CID 133347689

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (CID 90644943) is 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(C(F)(F)F)cc5)CC4)cc3)n2)c1.
What is the InChIKey of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is BPZWKCFQGZOCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O5S/c1-44(41,42)18-19-3-2-4-23(17-19)37-28-34-16-13-25(38-28)43-24-11-9-22(10-12-24)36-27(40)29(14-15-29)26(39)35-21-7-5-20(6-8-21)30(31,32)33/h2-13,16-17H,14-15,18H2,1H3,(H,35,39)(H,36,40)(H,34,37,38).
What are the key properties of 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 625.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).