[2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H13F6N3O2 — CID 134539219

IUPAC[2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cnc(NCc2ccc(OC(F)(F)F)cc2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N3O2/c21-19(22,23)15-3-1-2-13(8-15)17(30)14-10-28-18(29-11-14)27-9-12-4-6-16(7-5-12)31-20(24,25)26/h1-8,10-11H,9H2,(H,27,28,29)
InChIKeyZFDQTVYRHIFLOP-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.24
Rot. Bonds6

About [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 134539219) has the molecular formula C20H13F6N3O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID134539219
Molecular FormulaC20H13F6N3O2
Molecular Weight441.33 g/mol
Exact Mass441.09
IUPAC Name[2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cnc(NCc2ccc(OC(F)(F)F)cc2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N3O2/c21-19(22,23)15-3-1-2-13(8-15)17(30)14-10-28-18(29-11-14)27-9-12-4-6-16(7-5-12)31-20(24,25)26/h1-8,10-11H,9H2,(H,27,28,29)
InChIKeyZFDQTVYRHIFLOP-UHFFFAOYSA-N
XLogP5.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 134539219) is [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cnc(NCc2ccc(OC(F)(F)F)cc2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZFDQTVYRHIFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O2/c21-19(22,23)15-3-1-2-13(8-15)17(30)14-10-28-18(29-11-14)27-9-12-4-6-16(7-5-12)31-20(24,25)26/h1-8,10-11H,9H2,(H,27,28,29).
What are the key properties of [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 441.33 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134539219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).