(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine

C20H18F3N7 — CID 97258413

IUPAC(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
SMILESC[C@@H](NCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H18F3N7/c1-14(15-2-6-17(7-3-15)29-11-10-24-13-29)25-12-19-26-27-28-30(19)18-8-4-16(5-9-18)20(21,22)23/h2-11,13-14,25H,12H2,1H3/t14-/m1/s1
InChIKeyZQTPOMIIGLKRMX-CQSZACIVSA-N
MW413.41 g/mol
LogP3.72
Rot. Bonds6

About (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine

(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine (PubChem CID 97258413) has the molecular formula C20H18F3N7 and a molecular weight of 413.41 g/mol. Its IUPAC name is (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
PubChem CID97258413
Molecular FormulaC20H18F3N7
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
SMILESC[C@@H](NCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H18F3N7/c1-14(15-2-6-17(7-3-15)29-11-10-24-13-29)25-12-19-26-27-28-30(19)18-8-4-16(5-9-18)20(21,22)23/h2-11,13-14,25H,12H2,1H3/t14-/m1/s1
InChIKeyZQTPOMIIGLKRMX-CQSZACIVSA-N
XLogP3.72
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine (CID 97258413) is (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine is C[C@@H](NCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
The InChIKey is ZQTPOMIIGLKRMX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18F3N7/c1-14(15-2-6-17(7-3-15)29-11-10-24-13-29)25-12-19-26-27-28-30(19)18-8-4-16(5-9-18)20(21,22)23/h2-11,13-14,25H,12H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine?
(1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine has a molecular weight of 413.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-imidazol-1-ylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 97258413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).