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

C23H17ClF8N10O2 — CID 165376971

IUPAC5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-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)N1C=C(c2cnnn2C(F)F)NN1
InChIInChI=1S/C23H17ClF8N10O2/c24-12-2-4-16(40-10-18(35-38-40)23(30,31)32)19(20(12)25)11-1-3-15(41(43)8-11)14(5-6-44-22(28)29)39-9-13(34-37-39)17-7-33-36-42(17)21(26)27/h1-4,7-10,14,21-22,34,37H,5-6H2/t14-/m1/s1
InChIKeyHLZIXAAYXRHMJP-CQSZACIVSA-N
MW652.89 g/mol
LogP4.36
Rot. Bonds10

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

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 165376971) has the molecular formula C23H17ClF8N10O2 and a molecular weight of 652.89 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium
PubChem CID165376971
Molecular FormulaC23H17ClF8N10O2
Molecular Weight652.89 g/mol
Exact Mass652.11
IUPAC Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-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)N1C=C(c2cnnn2C(F)F)NN1
InChIInChI=1S/C23H17ClF8N10O2/c24-12-2-4-16(40-10-18(35-38-40)23(30,31)32)19(20(12)25)11-1-3-15(41(43)8-11)14(5-6-44-22(28)29)39-9-13(34-37-39)17-7-33-36-42(17)21(26)27/h1-4,7-10,14,21-22,34,37H,5-6H2/t14-/m1/s1
InChIKeyHLZIXAAYXRHMJP-CQSZACIVSA-N
XLogP4.36
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium (CID 165376971) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-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-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-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)N1C=C(c2cnnn2C(F)F)NN1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium?
The InChIKey is HLZIXAAYXRHMJP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H17ClF8N10O2/c24-12-2-4-16(40-10-18(35-38-40)23(30,31)32)19(20(12)25)11-1-3-15(41(43)8-11)14(5-6-44-22(28)29)39-9-13(34-37-39)17-7-33-36-42(17)21(26)27/h1-4,7-10,14,21-22,34,37H,5-6H2/t14-/m1/s1.
What are the key properties of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 652.89 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(1R)-3-(difluoromethoxy)-1-[5-[3-(difluoromethyl)triazol-4-yl]-1,2-dihydrotriazol-3-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 165376971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).