(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H15F4N5O — CID 90401190

IUPAC(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(-c3n[nH]c(-c4ccc(F)cc4)n3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C20H15F4N5O/c21-11-4-1-9(2-5-11)16-26-17(29-28-16)10-3-6-14(22)12(7-10)20(18(23)24)13-8-15(13)30-19(25)27-20/h1-7,13,15,18H,8H2,(H2,25,27)(H,26,28,29)/t13-,15+,20+/m0/s1
InChIKeyMOYMIMBIBLCWNB-XBHMSOGKSA-N
MW417.37 g/mol
LogP3.61
Rot. Bonds4

About (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90401190) has the molecular formula C20H15F4N5O and a molecular weight of 417.37 g/mol. Its IUPAC name is (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90401190
Molecular FormulaC20H15F4N5O
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(-c3n[nH]c(-c4ccc(F)cc4)n3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C20H15F4N5O/c21-11-4-1-9(2-5-11)16-26-17(29-28-16)10-3-6-14(22)12(7-10)20(18(23)24)13-8-15(13)30-19(25)27-20/h1-7,13,15,18H,8H2,(H2,25,27)(H,26,28,29)/t13-,15+,20+/m0/s1
InChIKeyMOYMIMBIBLCWNB-XBHMSOGKSA-N
XLogP3.61
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90401190) is (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(-c3n[nH]c(-c4ccc(F)cc4)n3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is MOYMIMBIBLCWNB-XBHMSOGKSA-N. The full InChI is InChI=1S/C20H15F4N5O/c21-11-4-1-9(2-5-11)16-26-17(29-28-16)10-3-6-14(22)12(7-10)20(18(23)24)13-8-15(13)30-19(25)27-20/h1-7,13,15,18H,8H2,(H2,25,27)(H,26,28,29)/t13-,15+,20+/m0/s1.
What are the key properties of (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 417.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90401190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).