5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium

C24H16ClF8N9O2 — CID 165376961

IUPAC5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)ccc1[C@H](CCOC(F)F)n1cnc(-c2ncnn2C(F)F)c1
InChIInChI=1S/C24H16ClF8N9O2/c25-13-2-4-17(40-9-18(37-38-40)24(31,32)33)19(20(13)26)12-1-3-16(41(43)7-12)15(5-6-44-23(29)30)39-8-14(35-11-39)21-34-10-36-42(21)22(27)28/h1-4,7-11,15,22-23H,5-6H2/t15-/m0/s1
InChIKeyBWTYTSFURQXIJI-HNNXBMFYSA-N
MW649.89 g/mol
LogP5.45
Rot. Bonds10

About 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 165376961) has the molecular formula C24H16ClF8N9O2 and a molecular weight of 649.89 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium
PubChem CID165376961
Molecular FormulaC24H16ClF8N9O2
Molecular Weight649.89 g/mol
Exact Mass649.10
IUPAC Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)ccc1[C@H](CCOC(F)F)n1cnc(-c2ncnn2C(F)F)c1
InChIInChI=1S/C24H16ClF8N9O2/c25-13-2-4-17(40-9-18(37-38-40)24(31,32)33)19(20(13)26)12-1-3-16(41(43)7-12)15(5-6-44-23(29)30)39-8-14(35-11-39)21-34-10-36-42(21)22(27)28/h1-4,7-11,15,22-23H,5-6H2/t15-/m0/s1
InChIKeyBWTYTSFURQXIJI-HNNXBMFYSA-N
XLogP5.45
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.89
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 165376961) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cc(C(F)(F)F)nn3)ccc(Cl)c2F)ccc1[C@H](CCOC(F)F)n1cnc(-c2ncnn2C(F)F)c1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The InChIKey is BWTYTSFURQXIJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H16ClF8N9O2/c25-13-2-4-17(40-9-18(37-38-40)24(31,32)33)19(20(13)26)12-1-3-16(41(43)7-12)15(5-6-44-23(29)30)39-8-14(35-11-39)21-34-10-36-42(21)22(27)28/h1-4,7-11,15,22-23H,5-6H2/t15-/m0/s1.
What are the key properties of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 649.89 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-3-(difluoromethoxy)-1-[4-[2-(difluoromethyl)-1,2,4-triazol-3-yl]imidazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 165376961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).