N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C24H29F3N8O3 — CID 118640553

IUPACN-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCOC3)nn2)nn1
InChIInChI=1S/C24H29F3N8O3/c25-24(26,27)19-7-3-5-17(11-19)12-28-22(36)20-14-34(32-30-20)8-1-2-9-35-15-21(31-33-35)23(37)29-13-18-6-4-10-38-16-18/h3,5,7,11,14-15,18H,1-2,4,6,8-10,12-13,16H2,(H,28,36)(H,29,37)
InChIKeyMMXLKRHPAPJKAO-UHFFFAOYSA-N
MW534.54 g/mol
LogP2.46
Rot. Bonds11

About N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640553) has the molecular formula C24H29F3N8O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640553
Molecular FormulaC24H29F3N8O3
Molecular Weight534.54 g/mol
Exact Mass534.23
IUPAC NameN-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCOC3)nn2)nn1
InChIInChI=1S/C24H29F3N8O3/c25-24(26,27)19-7-3-5-17(11-19)12-28-22(36)20-14-34(32-30-20)8-1-2-9-35-15-21(31-33-35)23(37)29-13-18-6-4-10-38-16-18/h3,5,7,11,14-15,18H,1-2,4,6,8-10,12-13,16H2,(H,28,36)(H,29,37)
InChIKeyMMXLKRHPAPJKAO-UHFFFAOYSA-N
XLogP2.46
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640553) is N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCOC3)nn2)nn1.
What is the InChIKey of N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is MMXLKRHPAPJKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O3/c25-24(26,27)19-7-3-5-17(11-19)12-28-22(36)20-14-34(32-30-20)8-1-2-9-35-15-21(31-33-35)23(37)29-13-18-6-4-10-38-16-18/h3,5,7,11,14-15,18H,1-2,4,6,8-10,12-13,16H2,(H,28,36)(H,29,37).
What are the key properties of N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-1-[4-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).