N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide

C21H13F4N5O3S — CID 122447494

IUPACN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1F
InChIInChI=1S/C21H13F4N5O3S/c22-18-16(30-34(31,32)10-21(23,24)25)7-12(9-26-18)11-5-6-15-17(8-11)33-20(29-15)19-27-13-3-1-2-4-14(13)28-19/h1-9,30H,10H2,(H,27,28)
InChIKeyUJUIEQMTGAYOHY-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.88
Rot. Bonds5

About N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide

N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 122447494) has the molecular formula C21H13F4N5O3S and a molecular weight of 491.43 g/mol. Its IUPAC name is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID122447494
Molecular FormulaC21H13F4N5O3S
Molecular Weight491.43 g/mol
Exact Mass491.07
IUPAC NameN-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1F
InChIInChI=1S/C21H13F4N5O3S/c22-18-16(30-34(31,32)10-21(23,24)25)7-12(9-26-18)11-5-6-15-17(8-11)33-20(29-15)19-27-13-3-1-2-4-14(13)28-19/h1-9,30H,10H2,(H,27,28)
InChIKeyUJUIEQMTGAYOHY-UHFFFAOYSA-N
XLogP4.88
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 122447522
CID 122447522
CID 122447477
CID 122447477
CID 122447478
CID 122447478
CID 122447485
CID 122447485
CID 122447487
CID 122447487
CID 122447488
CID 122447488
CID 122447492
CID 122447492
CID 122447498
CID 122447498
CID 122447506
CID 122447506
CID 122447530
CID 122447530
CID 122447535
CID 122447535
CID 122447536
CID 122447536

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide (CID 122447494) is N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1cc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)cnc1F.
What is the InChIKey of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is UJUIEQMTGAYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O3S/c22-18-16(30-34(31,32)10-21(23,24)25)7-12(9-26-18)11-5-6-15-17(8-11)33-20(29-15)19-27-13-3-1-2-4-14(13)28-19/h1-9,30H,10H2,(H,27,28).
What are the key properties of N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide?
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 491.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluoro-3-pyridinyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 122447494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).