N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide

C24H22F4N4O3 — CID 118958611

IUPACN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)c1ccccc1
InChIInChI=1S/C24H22F4N4O3/c25-17-7-4-8-18(13-17)35-20-14-19(24(26,27)28)30-22(31-20)32-11-9-23(34,10-12-32)15-29-21(33)16-5-2-1-3-6-16/h1-8,13-14,34H,9-12,15H2,(H,29,33)
InChIKeyKNENTTYNZCIRQS-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.19
Rot. Bonds6

About N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide

N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide (PubChem CID 118958611) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide
PubChem CID118958611
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)c1ccccc1
InChIInChI=1S/C24H22F4N4O3/c25-17-7-4-8-18(13-17)35-20-14-19(24(26,27)28)30-22(31-20)32-11-9-23(34,10-12-32)15-29-21(33)16-5-2-1-3-6-16/h1-8,13-14,34H,9-12,15H2,(H,29,33)
InChIKeyKNENTTYNZCIRQS-UHFFFAOYSA-N
XLogP4.19
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide?
The IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide (CID 118958611) is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide is O=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)c1ccccc1.
What is the InChIKey of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide?
The InChIKey is KNENTTYNZCIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c25-17-7-4-8-18(13-17)35-20-14-19(24(26,27)28)30-22(31-20)32-11-9-23(34,10-12-32)15-29-21(33)16-5-2-1-3-6-16/h1-8,13-14,34H,9-12,15H2,(H,29,33).
What are the key properties of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide?
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide has a molecular weight of 490.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 118958611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).