1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

C19H21F3N8O3 — CID 118640582

IUPAC1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccc(OC(F)F)cc3)nn2)nn1
InChIInChI=1S/C19H21F3N8O3/c1-23-17(31)15-10-29(27-25-15)7-6-13(20)9-30-11-16(26-28-30)18(32)24-8-12-2-4-14(5-3-12)33-19(21)22/h2-5,10-11,13,19H,6-9H2,1H3,(H,23,31)(H,24,32)
InChIKeyRJBBCGHLVSHGLB-UHFFFAOYSA-N
MW466.42 g/mol
LogP1.19
Rot. Bonds11

About 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640582) has the molecular formula C19H21F3N8O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118640582
Molecular FormulaC19H21F3N8O3
Molecular Weight466.42 g/mol
Exact Mass466.17
IUPAC Name1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccc(OC(F)F)cc3)nn2)nn1
InChIInChI=1S/C19H21F3N8O3/c1-23-17(31)15-10-29(27-25-15)7-6-13(20)9-30-11-16(26-28-30)18(32)24-8-12-2-4-14(5-3-12)33-19(21)22/h2-5,10-11,13,19H,6-9H2,1H3,(H,23,31)(H,24,32)
InChIKeyRJBBCGHLVSHGLB-UHFFFAOYSA-N
XLogP1.19
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118640582) is 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3ccc(OC(F)F)cc3)nn2)nn1.
What is the InChIKey of 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is RJBBCGHLVSHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O3/c1-23-17(31)15-10-29(27-25-15)7-6-13(20)9-30-11-16(26-28-30)18(32)24-8-12-2-4-14(5-3-12)33-19(21)22/h2-5,10-11,13,19H,6-9H2,1H3,(H,23,31)(H,24,32).
What are the key properties of 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 1.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).