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

C34H32F6N12O — CID 158563763

IUPAC2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N6O.C16H15F3N6/c1-12(28)22-9-10-27-25-17(24-26-27)15-7-2-3-8-16(15)23-14-6-4-5-13(11-14)18(19,20)21;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/h2-8,11,23H,9-10H2,1H3,(H,22,28);1-7,10,21H,8-9,20H2
InChIKeyHRFDXAJQQXWJCO-UHFFFAOYSA-N
MW738.70 g/mol
LogP6.30
Rot. Bonds11

About 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

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 (PubChem CID 158563763) has the molecular formula C34H32F6N12O and a molecular weight of 738.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
PubChem CID158563763
Molecular FormulaC34H32F6N12O
Molecular Weight738.70 g/mol
Exact Mass738.27
IUPAC Name2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.NCCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N6O.C16H15F3N6/c1-12(28)22-9-10-27-25-17(24-26-27)15-7-2-3-8-16(15)23-14-6-4-5-13(11-14)18(19,20)21;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/h2-8,11,23H,9-10H2,1H3,(H,22,28);1-7,10,21H,8-9,20H2
InChIKeyHRFDXAJQQXWJCO-UHFFFAOYSA-N
XLogP6.30
TPSA166.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

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
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
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
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
2-[3-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2,4-triazol-1-yl]ethanol
CID 142468012
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 138713695
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]ethanol
CID 135372869
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=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;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide?
The InChIKey is HRFDXAJQQXWJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O.C16H15F3N6/c1-12(28)22-9-10-27-25-17(24-26-27)15-7-2-3-8-16(15)23-14-6-4-5-13(11-14)18(19,20)21;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/h2-8,11,23H,9-10H2,1H3,(H,22,28);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;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide?
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 has a molecular weight of 738.70 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158563763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).