2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate

C37H38F6N12O2 — CID 160643507

IUPAC2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N6O2.C16H15F3N6/c1-20(2,3)32-19(31)25-11-12-30-28-18(27-29-30)16-9-4-5-10-17(16)26-15-8-6-7-14(13-15)21(22,23)24;17-16(18,19)11-4-3-5-12(10-11)21-14-7-2-1-6-13(14)15-22-24-25(23-15)9-8-20/h4-10,13,26H,11-12H2,1-3H3,(H,25,31);1-7,10,21H,8-9,20H2
InChIKeyRJMIJODGMCXLGN-UHFFFAOYSA-N
MW796.78 g/mol
LogP7.69
Rot. Bonds11

About 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate

2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate (PubChem CID 160643507) has the molecular formula C37H38F6N12O2 and a molecular weight of 796.78 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
PubChem CID160643507
Molecular FormulaC37H38F6N12O2
Molecular Weight796.78 g/mol
Exact Mass796.31
IUPAC Name2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N6O2.C16H15F3N6/c1-20(2,3)32-19(31)25-11-12-30-28-18(27-29-30)16-9-4-5-10-17(16)26-15-8-6-7-14(13-15)21(22,23)24;17-16(18,19)11-4-3-5-12(10-11)21-14-7-2-1-6-13(14)15-22-24-25(23-15)9-8-20/h4-10,13,26H,11-12H2,1-3H3,(H,25,31);1-7,10,21H,8-9,20H2
InChIKeyRJMIJODGMCXLGN-UHFFFAOYSA-N
XLogP7.69
TPSA175.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 158563763
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 161217670
2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
CID 142468076
2-[3-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2,4-triazol-1-yl]ethanol
CID 142468012
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505
tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138713507
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
CID 175016197
4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 138713695

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
The IUPAC name of 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate (CID 160643507) is 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate.
What is the SMILES notation for 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
The canonical SMILES for 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
The InChIKey is RJMIJODGMCXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2.C16H15F3N6/c1-20(2,3)32-19(31)25-11-12-30-28-18(27-29-30)16-9-4-5-10-17(16)26-15-8-6-7-14(13-15)21(22,23)24;17-16(18,19)11-4-3-5-12(10-11)21-14-7-2-1-6-13(14)15-22-24-25(23-15)9-8-20/h4-10,13,26H,11-12H2,1-3H3,(H,25,31);1-7,10,21H,8-9,20H2.
What are the key properties of 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate has a molecular weight of 796.78 g/mol, XLogP of 7.69, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 160643507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).