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

C20H21F4N5O3 — CID 118958271

IUPACN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1)C1CNC1
InChIInChI=1S/C20H21F4N5O3/c21-13-2-1-3-14(6-13)32-16-7-15(20(22,23)24)27-18(28-16)29-5-4-19(31,11-29)10-26-17(30)12-8-25-9-12/h1-3,6-7,12,25,31H,4-5,8-11H2,(H,26,30)
InChIKeyOWVBDKMVOISAMD-UHFFFAOYSA-N
MW455.41 g/mol
LogP1.70
Rot. Bonds6

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

N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide (PubChem CID 118958271) has the molecular formula C20H21F4N5O3 and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide
PubChem CID118958271
Molecular FormulaC20H21F4N5O3
Molecular Weight455.41 g/mol
Exact Mass455.16
IUPAC NameN-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide
SMILESO=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1)C1CNC1
InChIInChI=1S/C20H21F4N5O3/c21-13-2-1-3-14(6-13)32-16-7-15(20(22,23)24)27-18(28-16)29-5-4-19(31,11-29)10-26-17(30)12-8-25-9-12/h1-3,6-7,12,25,31H,4-5,8-11H2,(H,26,30)
InChIKeyOWVBDKMVOISAMD-UHFFFAOYSA-N
XLogP1.70
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US9920053, Example 23
CID 118958205
US9920053, Example 11
CID 118958207
US9920053, Example 33
CID 118958401
US9920053, Example 7
CID 118958406
US9920053, Example 22
CID 118958417
US9920053, Example 20
CID 118958436
US9920053, Example 24
CID 118958437
US9920053, Example 34
CID 118958438
US9920053, Example 5
CID 118958439
US9920053, Example 29
CID 118958475
US9920053, Example 30
CID 118958478
US9920053, Example 10
CID 118958523

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide?
The IUPAC name of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide (CID 118958271) is N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide?
The canonical SMILES for N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide is O=C(NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1)C1CNC1.
What is the InChIKey of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide?
The InChIKey is OWVBDKMVOISAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O3/c21-13-2-1-3-14(6-13)32-16-7-15(20(22,23)24)27-18(28-16)29-5-4-19(31,11-29)10-26-17(30)12-8-25-9-12/h1-3,6-7,12,25,31H,4-5,8-11H2,(H,26,30).
What are the key properties of N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide?
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methyl]azetidine-3-carboxamide has a molecular weight of 455.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]azetidine-3-carboxamide is sourced from PubChem (CID 118958271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).