2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol

C32H37F9N6O — CID 12001237

IUPAC2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol
SMILESCC[C@@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCC(CCO)CC1
InChIInChI=1S/C32H37F9N6O/c1-3-25-16-28(26-15-22(30(33,34)35)8-9-27(26)46(25)17-20-6-4-19(5-7-20)10-11-48)47(29-42-44-45(2)43-29)18-21-12-23(31(36,37)38)14-24(13-21)32(39,40)41/h8-9,12-15,19-20,25,28,48H,3-7,10-11,16-18H2,1-2H3/t19?,20?,25-,28-/m1/s1
InChIKeyARUCOMBOFONQFC-WCDMGUCUSA-N
MW692.67 g/mol
LogP8.19
Rot. Bonds9

About 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol

2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol (PubChem CID 12001237) has the molecular formula C32H37F9N6O and a molecular weight of 692.67 g/mol. Its IUPAC name is 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol
PubChem CID12001237
Molecular FormulaC32H37F9N6O
Molecular Weight692.67 g/mol
Exact Mass692.29
IUPAC Name2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol
SMILESCC[C@@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCC(CCO)CC1
InChIInChI=1S/C32H37F9N6O/c1-3-25-16-28(26-15-22(30(33,34)35)8-9-27(26)46(25)17-20-6-4-19(5-7-20)10-11-48)47(29-42-44-45(2)43-29)18-21-12-23(31(36,37)38)14-24(13-21)32(39,40)41/h8-9,12-15,19-20,25,28,48H,3-7,10-11,16-18H2,1-2H3/t19?,20?,25-,28-/m1/s1
InChIKeyARUCOMBOFONQFC-WCDMGUCUSA-N
XLogP8.19
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol?
The IUPAC name of 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol (CID 12001237) is 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol.
What is the SMILES notation for 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol?
The canonical SMILES for 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol is CC[C@@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCC(CCO)CC1.
What is the InChIKey of 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol?
The InChIKey is ARUCOMBOFONQFC-WCDMGUCUSA-N. The full InChI is InChI=1S/C32H37F9N6O/c1-3-25-16-28(26-15-22(30(33,34)35)8-9-27(26)46(25)17-20-6-4-19(5-7-20)10-11-48)47(29-42-44-45(2)43-29)18-21-12-23(31(36,37)38)14-24(13-21)32(39,40)41/h8-9,12-15,19-20,25,28,48H,3-7,10-11,16-18H2,1-2H3/t19?,20?,25-,28-/m1/s1.
What are the key properties of 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol?
2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol has a molecular weight of 692.67 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexyl]ethanol is sourced from PubChem (CID 12001237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).