[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate

C20H18ClF3N4O4 — CID 118249779

IUPAC[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCC(C)c1cc(CNC(=O)Oc2ncc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)n2)on1
InChIInChI=1S/C20H18ClF3N4O4/c1-11(2)15-7-14(32-28-15)8-26-19(29)31-18-25-9-16(30-10-20(22,23)24)17(27-18)12-3-5-13(21)6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,26,29)
InChIKeyDGYOEHIWAGSGOV-UHFFFAOYSA-N
MW470.84 g/mol
LogP5.14
Rot. Bonds7

About [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate

[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 118249779) has the molecular formula C20H18ClF3N4O4 and a molecular weight of 470.84 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate
PubChem CID118249779
Molecular FormulaC20H18ClF3N4O4
Molecular Weight470.84 g/mol
Exact Mass470.10
IUPAC Name[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCC(C)c1cc(CNC(=O)Oc2ncc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)n2)on1
InChIInChI=1S/C20H18ClF3N4O4/c1-11(2)15-7-14(32-28-15)8-26-19(29)31-18-25-9-16(30-10-20(22,23)24)17(27-18)12-3-5-13(21)6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,26,29)
InChIKeyDGYOEHIWAGSGOV-UHFFFAOYSA-N
XLogP5.14
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 118249782
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111584937
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587121
4-(4-chlorophenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 56928692
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585654
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111584685
4-(4-chlorophenyl)-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 56928597
5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]pyridazine-3-carboxamide
CID 56929003
1-[(2R)-1-(2-fluorophenoxy)propan-2-yl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]urea
CID 96548941
5-(4-chlorophenyl)-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-6-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
CID 66687293
5-(4-chlorophenyl)-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 56928594
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584552

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
The IUPAC name of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate (CID 118249779) is [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
The canonical SMILES for [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate is CC(C)c1cc(CNC(=O)Oc2ncc(OCC(F)(F)F)c(-c3ccc(Cl)cc3)n2)on1.
What is the InChIKey of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
The InChIKey is DGYOEHIWAGSGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4/c1-11(2)15-7-14(32-28-15)8-26-19(29)31-18-25-9-16(30-10-20(22,23)24)17(27-18)12-3-5-13(21)6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,26,29).
What are the key properties of [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 470.84 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 118249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).