2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate

C24H32FIN8O4 — CID 146527248

IUPAC2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(C)(F)I)c3)nn2)nn1
InChIInChI=1S/C24H32FIN8O4/c1-17(2)16-37-23(36)28-13-19-14-33(31-29-19)9-4-5-10-34-15-21(30-32-34)22(35)27-12-18-7-6-8-20(11-18)38-24(3,25)26/h6-8,11,14-15,17H,4-5,9-10,12-13,16H2,1-3H3,(H,27,35)(H,28,36)
InChIKeyRWAJVQTWMFXSQK-UHFFFAOYSA-N
MW642.47 g/mol
LogP3.62
Rot. Bonds14

About 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate

2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate (PubChem CID 146527248) has the molecular formula C24H32FIN8O4 and a molecular weight of 642.47 g/mol. Its IUPAC name is 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
PubChem CID146527248
Molecular FormulaC24H32FIN8O4
Molecular Weight642.47 g/mol
Exact Mass642.16
IUPAC Name2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)COC(=O)NCc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(C)(F)I)c3)nn2)nn1
InChIInChI=1S/C24H32FIN8O4/c1-17(2)16-37-23(36)28-13-19-14-33(31-29-19)9-4-5-10-34-15-21(30-32-34)22(35)27-12-18-7-6-8-20(11-18)38-24(3,25)26/h6-8,11,14-15,17H,4-5,9-10,12-13,16H2,1-3H3,(H,27,35)(H,28,36)
InChIKeyRWAJVQTWMFXSQK-UHFFFAOYSA-N
XLogP3.62
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646581
1-[4-[4-[[3-(iodomethoxy)phenyl]methylcarbamoyl]-3-methyl-2H-triazol-1-yl]butyl]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]triazole-4-carboxamide
CID 146527007
N-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
CID 146527470

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate (CID 146527248) is 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate is CC(C)COC(=O)NCc1cn(CCCCn2cc(C(=O)NCc3cccc(OC(C)(F)I)c3)nn2)nn1.
What is the InChIKey of 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate?
The InChIKey is RWAJVQTWMFXSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FIN8O4/c1-17(2)16-37-23(36)28-13-19-14-33(31-29-19)9-4-5-10-34-15-21(30-32-34)22(35)27-12-18-7-6-8-20(11-18)38-24(3,25)26/h6-8,11,14-15,17H,4-5,9-10,12-13,16H2,1-3H3,(H,27,35)(H,28,36).
What are the key properties of 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate?
2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate has a molecular weight of 642.47 g/mol, XLogP of 3.62, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 146527248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).