N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C21H18F3N5O — CID 11589674

IUPACN-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)28-20-25-10-9-18(29-20)26-16-5-2-6-17(12-16)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKeyZJYUMCJZQBEWOW-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.33
Rot. Bonds6

About N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 11589674) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID11589674
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC NameN-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)28-20-25-10-9-18(29-20)26-16-5-2-6-17(12-16)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKeyZJYUMCJZQBEWOW-UHFFFAOYSA-N
XLogP5.33
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 11589674) is N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1.
What is the InChIKey of N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is ZJYUMCJZQBEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)28-20-25-10-9-18(29-20)26-16-5-2-6-17(12-16)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29).
What are the key properties of N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 413.40 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 11589674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).