N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine

C34H33F7N4O2 — CID 86626895

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C34H33F7N4O2/c1-21(2)23-4-7-31(46-3)30(15-23)29-6-5-25(33(36,37)38)14-24(29)20-45(19-22-12-26(34(39,40)41)16-27(35)13-22)32-42-17-28(18-43-32)44-8-10-47-11-9-44/h4-7,12-18,21H,8-11,19-20H2,1-3H3
InChIKeyJULHWEQEPDZPMF-UHFFFAOYSA-N
MW662.65 g/mol
LogP8.50
Rot. Bonds9

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine (PubChem CID 86626895) has the molecular formula C34H33F7N4O2 and a molecular weight of 662.65 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
PubChem CID86626895
Molecular FormulaC34H33F7N4O2
Molecular Weight662.65 g/mol
Exact Mass662.25
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C34H33F7N4O2/c1-21(2)23-4-7-31(46-3)30(15-23)29-6-5-25(33(36,37)38)14-24(29)20-45(19-22-12-26(34(39,40)41)16-27(35)13-22)32-42-17-28(18-43-32)44-8-10-47-11-9-44/h4-7,12-18,21H,8-11,19-20H2,1-3H3
InChIKeyJULHWEQEPDZPMF-UHFFFAOYSA-N
XLogP8.50
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.65
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine (CID 86626895) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is JULHWEQEPDZPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F7N4O2/c1-21(2)23-4-7-31(46-3)30(15-23)29-6-5-25(33(36,37)38)14-24(29)20-45(19-22-12-26(34(39,40)41)16-27(35)13-22)32-42-17-28(18-43-32)44-8-10-47-11-9-44/h4-7,12-18,21H,8-11,19-20H2,1-3H3.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 662.65 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 86626895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).