(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine

C22H22F6N6 — CID 59830545

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc(C)ccc2N1
InChIInChI=1S/C22H22F6N6/c1-3-16-10-19(17-6-12(2)4-5-18(17)29-16)34(20-30-32-33-31-20)11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h4-9,16,19,29H,3,10-11H2,1-2H3,(H,30,31,32,33)/t16-,19+/m1/s1
InChIKeyLUIJGTOSRTVHIW-APWZRJJASA-N
MW484.45 g/mol
LogP5.89
Rot. Bonds5

About (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine (PubChem CID 59830545) has the molecular formula C22H22F6N6 and a molecular weight of 484.45 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine
PubChem CID59830545
Molecular FormulaC22H22F6N6
Molecular Weight484.45 g/mol
Exact Mass484.18
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc(C)ccc2N1
InChIInChI=1S/C22H22F6N6/c1-3-16-10-19(17-6-12(2)4-5-18(17)29-16)34(20-30-32-33-31-20)11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h4-9,16,19,29H,3,10-11H2,1-2H3,(H,30,31,32,33)/t16-,19+/m1/s1
InChIKeyLUIJGTOSRTVHIW-APWZRJJASA-N
XLogP5.89
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine (CID 59830545) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine.
What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc(C)ccc2N1.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine?
The InChIKey is LUIJGTOSRTVHIW-APWZRJJASA-N. The full InChI is InChI=1S/C22H22F6N6/c1-3-16-10-19(17-6-12(2)4-5-18(17)29-16)34(20-30-32-33-31-20)11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h4-9,16,19,29H,3,10-11H2,1-2H3,(H,30,31,32,33)/t16-,19+/m1/s1.
What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine has a molecular weight of 484.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-methyl-N-(2H-tetrazol-5-yl)-1,2,3,4-tetrahydroquinolin-4-amine is sourced from PubChem (CID 59830545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).