[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone

C26H21F3N4O3 — CID 25124576

IUPAC[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1cccc(OC(F)(F)F)c1)N1CC2CC2C1CNc1nc2ccccc2o1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)36-17-6-3-5-15(11-17)18-7-4-10-30-23(18)24(34)33-14-16-12-19(16)21(33)13-31-25-32-20-8-1-2-9-22(20)35-25/h1-11,16,19,21H,12-14H2,(H,31,32)
InChIKeyYZOCNICLCFMHNI-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.36
Rot. Bonds6

About [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone (PubChem CID 25124576) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
PubChem CID25124576
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1cccc(OC(F)(F)F)c1)N1CC2CC2C1CNc1nc2ccccc2o1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)36-17-6-3-5-15(11-17)18-7-4-10-30-23(18)24(34)33-14-16-12-19(16)21(33)13-31-25-32-20-8-1-2-9-22(20)35-25/h1-11,16,19,21H,12-14H2,(H,31,32)
InChIKeyYZOCNICLCFMHNI-UHFFFAOYSA-N
XLogP5.36
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?
The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone (CID 25124576) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone is O=C(c1ncccc1-c1cccc(OC(F)(F)F)c1)N1CC2CC2C1CNc1nc2ccccc2o1.
What is the InChIKey of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?
The InChIKey is YZOCNICLCFMHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c27-26(28,29)36-17-6-3-5-15(11-17)18-7-4-10-30-23(18)24(34)33-14-16-12-19(16)21(33)13-31-25-32-20-8-1-2-9-22(20)35-25/h1-11,16,19,21H,12-14H2,(H,31,32).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone?
[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone has a molecular weight of 494.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 25124576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).