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

C24H18ClF6N9O2 — CID 167422627

IUPAC5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H18ClF6N9O2/c1-37-19(9-32-35-37)14-8-33-38(10-14)16(6-7-42-23(27)28)17-4-2-13(11-40(17)41)21-18(5-3-15(25)22(21)26)39-12-20(34-36-39)24(29,30)31/h2-5,8-12,16,23H,6-7H2,1H3/t16-/m1/s1
InChIKeyVXKMMESSJCOTLH-MRXNPFEDSA-N
MW613.91 g/mol
LogP4.59
Rot. Bonds9

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

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 167422627) has the molecular formula C24H18ClF6N9O2 and a molecular weight of 613.91 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-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-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
PubChem CID167422627
Molecular FormulaC24H18ClF6N9O2
Molecular Weight613.91 g/mol
Exact Mass613.12
IUPAC Name5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H18ClF6N9O2/c1-37-19(9-32-35-37)14-8-33-38(10-14)16(6-7-42-23(27)28)17-4-2-13(11-40(17)41)21-18(5-3-15(25)22(21)26)39-12-20(34-36-39)24(29,30)31/h2-5,8-12,16,23H,6-7H2,1H3/t16-/m1/s1
InChIKeyVXKMMESSJCOTLH-MRXNPFEDSA-N
XLogP4.59
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.91
LogP ≤ 54.59
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-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-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-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 167422627) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-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-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-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-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The InChIKey is VXKMMESSJCOTLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H18ClF6N9O2/c1-37-19(9-32-35-37)14-8-33-38(10-14)16(6-7-42-23(27)28)17-4-2-13(11-40(17)41)21-18(5-3-15(25)22(21)26)39-12-20(34-36-39)24(29,30)31/h2-5,8-12,16,23H,6-7H2,1H3/t16-/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-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 613.91 g/mol, XLogP of 4.59, 9 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-[(1R)-3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).