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

C22H20F4N6O3 — CID 118958446

IUPACN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)c1cnccn1
InChIInChI=1S/C22H20F4N6O3/c23-14-2-1-3-15(10-14)35-18-11-17(22(24,25)26)30-20(31-18)32-8-4-21(34,5-9-32)13-29-19(33)16-12-27-6-7-28-16/h1-3,6-7,10-12,34H,4-5,8-9,13H2,(H,29,33)
InChIKeyGECVFCYHTYLHEA-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.98
Rot. Bonds6

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

N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 118958446) has the molecular formula C22H20F4N6O3 and a molecular weight of 492.43 g/mol. Its IUPAC name is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide
PubChem CID118958446
Molecular FormulaC22H20F4N6O3
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)c1cnccn1
InChIInChI=1S/C22H20F4N6O3/c23-14-2-1-3-15(10-14)35-18-11-17(22(24,25)26)30-20(31-18)32-8-4-21(34,5-9-32)13-29-19(33)16-12-27-6-7-28-16/h1-3,6-7,10-12,34H,4-5,8-9,13H2,(H,29,33)
InChIKeyGECVFCYHTYLHEA-UHFFFAOYSA-N
XLogP2.98
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]pyrazine-2-carboxamide?
The IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide (CID 118958446) is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide is O=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)c1cnccn1.
What is the InChIKey of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is GECVFCYHTYLHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O3/c23-14-2-1-3-15(10-14)35-18-11-17(22(24,25)26)30-20(31-18)32-8-4-21(34,5-9-32)13-29-19(33)16-12-27-6-7-28-16/h1-3,6-7,10-12,34H,4-5,8-9,13H2,(H,29,33).
What are the key properties of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide?
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrazine-2-carboxamide is sourced from PubChem (CID 118958446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).