N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide

C19H13F6N3O2 — CID 90412491

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3c(F)cc(F)cc3F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H13F6N3O2/c20-7-3-12(22)15(13(23)4-7)16(29)27-8-1-2-11(21)9(5-8)19(17(24)25)10-6-14(10)30-18(26)28-19/h1-5,10,14,17H,6H2,(H2,26,28)(H,27,29)/t10-,14+,19+/m0/s1
InChIKeyMNUABFIQHIGOTK-PJZBOPKMSA-N
MW429.32 g/mol
LogP3.69
Rot. Bonds4

About N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide (PubChem CID 90412491) has the molecular formula C19H13F6N3O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide
PubChem CID90412491
Molecular FormulaC19H13F6N3O2
Molecular Weight429.32 g/mol
Exact Mass429.09
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3c(F)cc(F)cc3F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H13F6N3O2/c20-7-3-12(22)15(13(23)4-7)16(29)27-8-1-2-11(21)9(5-8)19(17(24)25)10-6-14(10)30-18(26)28-19/h1-5,10,14,17H,6H2,(H2,26,28)(H,27,29)/t10-,14+,19+/m0/s1
InChIKeyMNUABFIQHIGOTK-PJZBOPKMSA-N
XLogP3.69
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide (CID 90412491) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide is NC1=N[C@@](c2cc(NC(=O)c3c(F)cc(F)cc3F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide?
The InChIKey is MNUABFIQHIGOTK-PJZBOPKMSA-N. The full InChI is InChI=1S/C19H13F6N3O2/c20-7-3-12(22)15(13(23)4-7)16(29)27-8-1-2-11(21)9(5-8)19(17(24)25)10-6-14(10)30-18(26)28-19/h1-5,10,14,17H,6H2,(H2,26,28)(H,27,29)/t10-,14+,19+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide has a molecular weight of 429.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 90412491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).