[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

C23H20F4N4O2 — CID 90313848

IUPAC[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1
InChIInChI=1S/C23H20F4N4O2/c24-20-9-13(1-3-18(20)14-11-29-22(28)30-12-14)17-4-2-15(23(25,26)27)10-19(17)21(33)31-7-5-16(32)6-8-31/h1-4,9-12,16,32H,5-8H2,(H2,28,29,30)
InChIKeyRJVYCSRVHBORCT-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.15
Rot. Bonds3

About [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 90313848) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID90313848
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1
InChIInChI=1S/C23H20F4N4O2/c24-20-9-13(1-3-18(20)14-11-29-22(28)30-12-14)17-4-2-15(23(25,26)27)10-19(17)21(33)31-7-5-16(32)6-8-31/h1-4,9-12,16,32H,5-8H2,(H2,28,29,30)
InChIKeyRJVYCSRVHBORCT-UHFFFAOYSA-N
XLogP4.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 90313848) is [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1.
What is the InChIKey of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is RJVYCSRVHBORCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c24-20-9-13(1-3-18(20)14-11-29-22(28)30-12-14)17-4-2-15(23(25,26)27)10-19(17)21(33)31-7-5-16(32)6-8-31/h1-4,9-12,16,32H,5-8H2,(H2,28,29,30).
What are the key properties of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 460.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 90313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).