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

C20H19F6N3O3 — CID 170720684

IUPACN-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(OC2CC(F)(F)C2)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F
InChIInChI=1S/C20H19F6N3O3/c21-13-7-11(3-4-14(13)31-12-8-19(22,23)9-12)27-17(30)16-15(10-20(24,25)26)32-18(28-16)29-5-1-2-6-29/h3-4,7,12H,1-2,5-6,8-10H2,(H,27,30)
InChIKeyDCWZLDXWCIPBGJ-UHFFFAOYSA-N
MW463.38 g/mol
LogP4.95
Rot. Bonds6

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

N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720684) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
PubChem CID170720684
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC NameN-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(OC2CC(F)(F)C2)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F
InChIInChI=1S/C20H19F6N3O3/c21-13-7-11(3-4-14(13)31-12-8-19(22,23)9-12)27-17(30)16-15(10-20(24,25)26)32-18(28-16)29-5-1-2-6-29/h3-4,7,12H,1-2,5-6,8-10H2,(H,27,30)
InChIKeyDCWZLDXWCIPBGJ-UHFFFAOYSA-N
XLogP4.95
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-azaspiro[2.4]heptan-5-yl)-N-[4-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720630
2-(3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)-N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3-fluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 171579607
2-(5-azaspiro[2.4]heptan-5-yl)-N-(3-fluoro-4-piperidin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720211
N-[4-(2,2-difluorocyclopentyl)oxy-3-fluorophenyl]-5-(2-methylpropyl)-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide
CID 170720825
N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720481
N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720363
N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3,5-difluorophenyl]-2-(3-ethyl-3-methoxyazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720626
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720255
N-[4-(2-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-2-(3,3-dimethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 171579671
N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720413
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 174161392
N-[4-(3-bicyclo[3.1.1]heptanylamino)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 170720607

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720684) is N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(OC2CC(F)(F)C2)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F.
What is the InChIKey of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is DCWZLDXWCIPBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3/c21-13-7-11(3-4-14(13)31-12-8-19(22,23)9-12)27-17(30)16-15(10-20(24,25)26)32-18(28-16)29-5-1-2-6-29/h3-4,7,12H,1-2,5-6,8-10H2,(H,27,30).
What are the key properties of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 463.38 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).