2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol

C28H20F9N3O2 — CID 86626823

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
SMILESOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1
InChIInChI=1S/C28H20F9N3O2/c29-26(30,31)20-6-7-24(42-16-17-4-2-1-3-5-17)19(10-20)15-40(25-38-12-23(41)13-39-25)14-18-8-21(27(32,33)34)11-22(9-18)28(35,36)37/h1-13,41H,14-16H2
InChIKeyOKDONRGGGUSTEQ-UHFFFAOYSA-N
MW601.47 g/mol
LogP8.02
Rot. Bonds8

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol

2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol (PubChem CID 86626823) has the molecular formula C28H20F9N3O2 and a molecular weight of 601.47 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
PubChem CID86626823
Molecular FormulaC28H20F9N3O2
Molecular Weight601.47 g/mol
Exact Mass601.14
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
SMILESOc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1
InChIInChI=1S/C28H20F9N3O2/c29-26(30,31)20-6-7-24(42-16-17-4-2-1-3-5-17)19(10-20)15-40(25-38-12-23(41)13-39-25)14-18-8-21(27(32,33)34)11-22(9-18)28(35,36)37/h1-13,41H,14-16H2
InChIKeyOKDONRGGGUSTEQ-UHFFFAOYSA-N
XLogP8.02
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.47
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol (CID 86626823) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol is Oc1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)nc1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The InChIKey is OKDONRGGGUSTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F9N3O2/c29-26(30,31)20-6-7-24(42-16-17-4-2-1-3-5-17)19(10-20)15-40(25-38-12-23(41)13-39-25)14-18-8-21(27(32,33)34)11-22(9-18)28(35,36)37/h1-13,41H,14-16H2.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol has a molecular weight of 601.47 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol is sourced from PubChem (CID 86626823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).