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

C20H22F4N4O3 — CID 118958438

IUPACN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H22F4N4O3/c1-12(2)17(29)25-10-19(30)6-7-28(11-19)18-26-15(20(22,23)24)9-16(27-18)31-14-5-3-4-13(21)8-14/h3-5,8-9,12,30H,6-7,10-11H2,1-2H3,(H,25,29)
InChIKeyHDMSIOUSWDFHGF-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.14
Rot. Bonds6

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

N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 118958438) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide
PubChem CID118958438
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H22F4N4O3/c1-12(2)17(29)25-10-19(30)6-7-28(11-19)18-26-15(20(22,23)24)9-16(27-18)31-14-5-3-4-13(21)8-14/h3-5,8-9,12,30H,6-7,10-11H2,1-2H3,(H,25,29)
InChIKeyHDMSIOUSWDFHGF-UHFFFAOYSA-N
XLogP3.14
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.14
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]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide (CID 118958438) is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is HDMSIOUSWDFHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-12(2)17(29)25-10-19(30)6-7-28(11-19)18-26-15(20(22,23)24)9-16(27-18)31-14-5-3-4-13(21)8-14/h3-5,8-9,12,30H,6-7,10-11H2,1-2H3,(H,25,29).
What are the key properties of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide?
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 442.41 g/mol, XLogP of 3.14, 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]-3-hydroxypyrrolidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 118958438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).