N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

C26H33F2N3O3 — CID 170720218

IUPACN-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCCC1(CC)CN(c2nc(C(=O)Nc3ccc(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1
InChIInChI=1S/C26H33F2N3O3/c1-3-26(4-2)14-31(15-26)25-30-23(22(34-25)7-8-27)24(32)29-18-5-6-21(20(28)13-18)33-19-11-16-9-17(10-16)12-19/h5-6,13,16-17,19H,3-4,7-12,14-15H2,1-2H3,(H,29,32)
InChIKeyLPBWKUVJUBTDDU-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.77
Rot. Bonds9

About N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720218) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
PubChem CID170720218
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC NameN-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCCC1(CC)CN(c2nc(C(=O)Nc3ccc(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1
InChIInChI=1S/C26H33F2N3O3/c1-3-26(4-2)14-31(15-26)25-30-23(22(34-25)7-8-27)24(32)29-18-5-6-21(20(28)13-18)33-19-11-16-9-17(10-16)12-19/h5-6,13,16-17,19H,3-4,7-12,14-15H2,1-2H3,(H,29,32)
InChIKeyLPBWKUVJUBTDDU-UHFFFAOYSA-N
XLogP5.77
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720218) is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is CCC1(CC)CN(c2nc(C(=O)Nc3ccc(OC4CC5CC(C5)C4)c(F)c3)c(CCF)o2)C1.
What is the InChIKey of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is LPBWKUVJUBTDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-3-26(4-2)14-31(15-26)25-30-23(22(34-25)7-8-27)24(32)29-18-5-6-21(20(28)13-18)33-19-11-16-9-17(10-16)12-19/h5-6,13,16-17,19H,3-4,7-12,14-15H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?
N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluorophenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).