tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate

C24H32FN9O4 — CID 118646480

IUPACtert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(CNC(=O)OC(C)(C)C)c3)nn2)nn1
InChIInChI=1S/C24H32FN9O4/c1-24(2,3)38-23(37)28-12-17-7-5-6-16(10-17)11-27-22(36)20-15-34(32-30-20)13-18(25)8-9-33-14-19(29-31-33)21(35)26-4/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H,26,35)(H,27,36)(H,28,37)
InChIKeyBMNLURVMLRLZOM-UHFFFAOYSA-N
MW529.58 g/mol
LogP1.61
Rot. Bonds11

About tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 118646480) has the molecular formula C24H32FN9O4 and a molecular weight of 529.58 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID118646480
Molecular FormulaC24H32FN9O4
Molecular Weight529.58 g/mol
Exact Mass529.26
IUPAC Nametert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(CNC(=O)OC(C)(C)C)c3)nn2)nn1
InChIInChI=1S/C24H32FN9O4/c1-24(2,3)38-23(37)28-12-17-7-5-6-16(10-17)11-27-22(36)20-15-34(32-30-20)13-18(25)8-9-33-14-19(29-31-33)21(35)26-4/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H,26,35)(H,27,36)(H,28,37)
InChIKeyBMNLURVMLRLZOM-UHFFFAOYSA-N
XLogP1.61
TPSA157.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
US10344025, Example 121
CID 118640338
US10344025, Example 119
CID 118640553
US10344025, Example 120
CID 118640554
US10344025, Example 165
CID 118640565
US10344025, Example 182
CID 118640584
US10344025, Example 556
CID 118640672
US10344025, Example 110
CID 118646683
US10344025, Example 563
CID 118640665
N-cyclopentyl-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
CID 3230997
methyl N-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}glycinate
CID 25454946
4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole
CID 45178334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 118646480) is tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(CNC(=O)OC(C)(C)C)c3)nn2)nn1.
What is the InChIKey of tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is BMNLURVMLRLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN9O4/c1-24(2,3)38-23(37)28-12-17-7-5-6-16(10-17)11-27-22(36)20-15-34(32-30-20)13-18(25)8-9-33-14-19(29-31-33)21(35)26-4/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H,26,35)(H,27,36)(H,28,37).
What are the key properties of tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 529.58 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118646480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).