pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone

C18H18F3N3O2 — CID 154995097

IUPACpyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
SMILESO=C(c1cc2c([nH]1)N(c1ccc(C(F)(F)F)cc1)CCO2)N1CCCC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)24-9-10-26-15-11-14(22-16(15)24)17(25)23-7-1-2-8-23/h3-6,11,22H,1-2,7-10H2
InChIKeyXYRSMSGJVDQXAE-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.80
Rot. Bonds2

About pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone

pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone (PubChem CID 154995097) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
PubChem CID154995097
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Namepyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
SMILESO=C(c1cc2c([nH]1)N(c1ccc(C(F)(F)F)cc1)CCO2)N1CCCC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)24-9-10-26-15-11-14(22-16(15)24)17(25)23-7-1-2-8-23/h3-6,11,22H,1-2,7-10H2
InChIKeyXYRSMSGJVDQXAE-UHFFFAOYSA-N
XLogP3.80
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone (CID 154995097) is pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone is O=C(c1cc2c([nH]1)N(c1ccc(C(F)(F)F)cc1)CCO2)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
The InChIKey is XYRSMSGJVDQXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)12-3-5-13(6-4-12)24-9-10-26-15-11-14(22-16(15)24)17(25)23-7-1-2-8-23/h3-6,11,22H,1-2,7-10H2.
What are the key properties of pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone has a molecular weight of 365.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone is sourced from PubChem (CID 154995097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).