1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C24H22F5N9O3 — CID 118640365

IUPAC1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C24H22F5N9O3/c25-16(6-8-37-13-20(33-35-37)23(40)32-11-17-3-1-2-7-30-17)12-38-14-21(34-36-38)22(39)31-10-15-9-18(4-5-19(15)26)41-24(27,28)29/h1-5,7,9,13-14,16H,6,8,10-12H2,(H,31,39)(H,32,40)
InChIKeyZAUAGNJONRKGAR-UHFFFAOYSA-N
MW579.49 g/mol
LogP2.59
Rot. Bonds12

About 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 118640365) has the molecular formula C24H22F5N9O3 and a molecular weight of 579.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID118640365
Molecular FormulaC24H22F5N9O3
Molecular Weight579.49 g/mol
Exact Mass579.18
IUPAC Name1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C24H22F5N9O3/c25-16(6-8-37-13-20(33-35-37)23(40)32-11-17-3-1-2-7-30-17)12-38-14-21(34-36-38)22(39)31-10-15-9-18(4-5-19(15)26)41-24(27,28)29/h1-5,7,9,13-14,16H,6,8,10-12H2,(H,31,39)(H,32,40)
InChIKeyZAUAGNJONRKGAR-UHFFFAOYSA-N
XLogP2.59
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 118640365) is 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1ccccn1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is ZAUAGNJONRKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N9O3/c25-16(6-8-37-13-20(33-35-37)23(40)32-11-17-3-1-2-7-30-17)12-38-14-21(34-36-38)22(39)31-10-15-9-18(4-5-19(15)26)41-24(27,28)29/h1-5,7,9,13-14,16H,6,8,10-12H2,(H,31,39)(H,32,40).
What are the key properties of 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 579.49 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118640365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).