N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C23H23F3N4O — CID 118307532

IUPACN-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOC1CCN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CC1
InChIInChI=1S/C23H23F3N4O/c1-31-20-8-11-30(12-9-20)19-14-17(16-5-3-2-4-6-16)13-18(15-19)28-22-27-10-7-21(29-22)23(24,25)26/h2-7,10,13-15,20H,8-9,11-12H2,1H3,(H,27,28,29)
InChIKeyJVBDRONTYAHWFI-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.52
Rot. Bonds5

About N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118307532) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118307532
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC NameN-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOC1CCN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CC1
InChIInChI=1S/C23H23F3N4O/c1-31-20-8-11-30(12-9-20)19-14-17(16-5-3-2-4-6-16)13-18(15-19)28-22-27-10-7-21(29-22)23(24,25)26/h2-7,10,13-15,20H,8-9,11-12H2,1H3,(H,27,28,29)
InChIKeyJVBDRONTYAHWFI-UHFFFAOYSA-N
XLogP5.52
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 118307532) is N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is COC1CCN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JVBDRONTYAHWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-31-20-8-11-30(12-9-20)19-14-17(16-5-3-2-4-6-16)13-18(15-19)28-22-27-10-7-21(29-22)23(24,25)26/h2-7,10,13-15,20H,8-9,11-12H2,1H3,(H,27,28,29).
What are the key properties of N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 428.46 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118307532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).