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

C15H13F6N3O2 — CID 90413219

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESNC1=N[C@@](c2cc(NC(=O)CC(F)(F)F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C15H13F6N3O2/c16-9-2-1-6(23-11(25)5-14(19,20)21)3-7(9)15(12(17)18)8-4-10(8)26-13(22)24-15/h1-3,8,10,12H,4-5H2,(H2,22,24)(H,23,25)/t8-,10+,15+/m0/s1
InChIKeyVICFSQGJYMJNMZ-SVIKCVJRSA-N
MW381.28 g/mol
LogP2.91
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]-3,3,3-trifluoropropanamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (PubChem CID 90413219) has the molecular formula C15H13F6N3O2 and a molecular weight of 381.28 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]-3,3,3-trifluoropropanamide.

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]-3,3,3-trifluoropropanamide
PubChem CID90413219
Molecular FormulaC15H13F6N3O2
Molecular Weight381.28 g/mol
Exact Mass381.09
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESNC1=N[C@@](c2cc(NC(=O)CC(F)(F)F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C15H13F6N3O2/c16-9-2-1-6(23-11(25)5-14(19,20)21)3-7(9)15(12(17)18)8-4-10(8)26-13(22)24-15/h1-3,8,10,12H,4-5H2,(H2,22,24)(H,23,25)/t8-,10+,15+/m0/s1
InChIKeyVICFSQGJYMJNMZ-SVIKCVJRSA-N
XLogP2.91
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.91
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]-3,3,3-trifluoropropanamide 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]-3,3,3-trifluoropropanamide?
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]-3,3,3-trifluoropropanamide (CID 90413219) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide.
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]-3,3,3-trifluoropropanamide?
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]-3,3,3-trifluoropropanamide is NC1=N[C@@](c2cc(NC(=O)CC(F)(F)F)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]-3,3,3-trifluoropropanamide?
The InChIKey is VICFSQGJYMJNMZ-SVIKCVJRSA-N. The full InChI is InChI=1S/C15H13F6N3O2/c16-9-2-1-6(23-11(25)5-14(19,20)21)3-7(9)15(12(17)18)8-4-10(8)26-13(22)24-15/h1-3,8,10,12H,4-5H2,(H2,22,24)(H,23,25)/t8-,10+,15+/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]-3,3,3-trifluoropropanamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide has a molecular weight of 381.28 g/mol, XLogP of 2.91, 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]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 90413219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).