tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate

C29H34F5IN7O4P — CID 171067780

IUPACtert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCOCCNCc1cc(-n2cnnc2)cc2c1cnn2PI)Cc1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C29H34F5IN7O4P/c1-28(2,3)46-27(43)40(16-19-10-23(30)26(24(31)11-19)45-29(32,33)34)7-4-5-8-44-9-6-36-14-20-12-21(41-17-37-38-18-41)13-25-22(20)15-39-42(25)47-35/h10-13,15,17-18,36,47H,4-9,14,16H2,1-3H3
InChIKeyFVIBGZRXTOZSBU-UHFFFAOYSA-N
MW797.50 g/mol
LogP6.91
Rot. Bonds15

About tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate

tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate (PubChem CID 171067780) has the molecular formula C29H34F5IN7O4P and a molecular weight of 797.50 g/mol. Its IUPAC name is tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate
PubChem CID171067780
Molecular FormulaC29H34F5IN7O4P
Molecular Weight797.50 g/mol
Exact Mass797.14
IUPAC Nametert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCOCCNCc1cc(-n2cnnc2)cc2c1cnn2PI)Cc1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C29H34F5IN7O4P/c1-28(2,3)46-27(43)40(16-19-10-23(30)26(24(31)11-19)45-29(32,33)34)7-4-5-8-44-9-6-36-14-20-12-21(41-17-37-38-18-41)13-25-22(20)15-39-42(25)47-35/h10-13,15,17-18,36,47H,4-9,14,16H2,1-3H3
InChIKeyFVIBGZRXTOZSBU-UHFFFAOYSA-N
XLogP6.91
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.50
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate
CID 171067127
tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171066686
methoxymethyl 5-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylate
CID 174282887
methyl 1-iodophosphanyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethylamino]indazole-6-carboxylate
CID 171067700
tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
CID 171067925
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
CID 171067756
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate
CID 157131924
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 68692643
4-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxy]ethoxy]-3H-pyrazolo[5,4-c]quinoline-7-carboxylic acid
CID 171065829
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-ethyl-N-[2-[(2,4,5-trimethylphenyl)methylamino]ethyl]carbamate
CID 107245427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate (CID 171067780) is tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCOCCNCc1cc(-n2cnnc2)cc2c1cnn2PI)Cc1cc(F)c(OC(F)(F)F)c(F)c1.
What is the InChIKey of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate?
The InChIKey is FVIBGZRXTOZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5IN7O4P/c1-28(2,3)46-27(43)40(16-19-10-23(30)26(24(31)11-19)45-29(32,33)34)7-4-5-8-44-9-6-36-14-20-12-21(41-17-37-38-18-41)13-25-22(20)15-39-42(25)47-35/h10-13,15,17-18,36,47H,4-9,14,16H2,1-3H3.
What are the key properties of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate?
tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate has a molecular weight of 797.50 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[[1-iodophosphanyl-6-(1,2,4-triazol-4-yl)indazol-4-yl]methylamino]ethoxy]butyl]carbamate is sourced from PubChem (CID 171067780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).