6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C22H19F4N3O2 — CID 134808620

IUPAC6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C22H19F4N3O2/c23-16-5-1-3-14(11-16)13-29-9-7-18-19(8-10-29)31-21(28-18)20(30)27-17-6-2-4-15(12-17)22(24,25)26/h1-6,11-12H,7-10,13H2,(H,27,30)
InChIKeyDRRPLBSBFYZNON-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.69
Rot. Bonds4

About 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134808620) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134808620
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C22H19F4N3O2/c23-16-5-1-3-14(11-16)13-29-9-7-18-19(8-10-29)31-21(28-18)20(30)27-17-6-2-4-15(12-17)22(24,25)26/h1-6,11-12H,7-10,13H2,(H,27,30)
InChIKeyDRRPLBSBFYZNON-UHFFFAOYSA-N
XLogP4.69
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134808620) is 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1nc2c(o1)CCN(Cc1cccc(F)c1)CC2.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is DRRPLBSBFYZNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c23-16-5-1-3-14(11-16)13-29-9-7-18-19(8-10-29)31-21(28-18)20(30)27-17-6-2-4-15(12-17)22(24,25)26/h1-6,11-12H,7-10,13H2,(H,27,30).
What are the key properties of 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134808620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).