N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C23H25F6N3O4 — CID 170720225

IUPACN-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCC1(C)CN(c2nc(C(=O)Nc3ccc(OC4CCCC4(F)F)c(F)c3)c(CC(F)(F)F)o2)CCO1
InChIInChI=1S/C23H25F6N3O4/c1-21(2)12-32(8-9-34-21)20-31-18(16(36-20)11-23(27,28)29)19(33)30-13-5-6-15(14(24)10-13)35-17-4-3-7-22(17,25)26/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3,(H,30,33)
InChIKeyLAKTYHZBEVIGBK-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.35
Rot. Bonds6

About N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720225) has the molecular formula C23H25F6N3O4 and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
PubChem CID170720225
Molecular FormulaC23H25F6N3O4
Molecular Weight521.46 g/mol
Exact Mass521.17
IUPAC NameN-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCC1(C)CN(c2nc(C(=O)Nc3ccc(OC4CCCC4(F)F)c(F)c3)c(CC(F)(F)F)o2)CCO1
InChIInChI=1S/C23H25F6N3O4/c1-21(2)12-32(8-9-34-21)20-31-18(16(36-20)11-23(27,28)29)19(33)30-13-5-6-15(14(24)10-13)35-17-4-3-7-22(17,25)26/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3,(H,30,33)
InChIKeyLAKTYHZBEVIGBK-UHFFFAOYSA-N
XLogP5.35
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720225) is N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is CC1(C)CN(c2nc(C(=O)Nc3ccc(OC4CCCC4(F)F)c(F)c3)c(CC(F)(F)F)o2)CCO1.
What is the InChIKey of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is LAKTYHZBEVIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N3O4/c1-21(2)12-32(8-9-34-21)20-31-18(16(36-20)11-23(27,28)29)19(33)30-13-5-6-15(14(24)10-13)35-17-4-3-7-22(17,25)26/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 521.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-2-(2,2-dimethylmorpholin-4-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).