[4-[[(2R,4S)-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]methanol

C31H35F9N6O — CID 58615325

IUPAC[4-[[(2R,4S)-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]methanol
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(CO)CC1
InChIInChI=1S/C31H35F9N6O/c1-3-24-14-27(25-13-21(29(32,33)34)8-9-26(25)45(24)15-18-4-6-19(17-47)7-5-18)46(28-41-43-44(2)42-28)16-20-10-22(30(35,36)37)12-23(11-20)31(38,39)40/h8-13,18-19,24,27,47H,3-7,14-17H2,1-2H3/t18?,19?,24-,27+/m1/s1
InChIKeyAITDZYRJLZNDES-CFGUSZAFSA-N
MW678.64 g/mol
LogP7.80
Rot. Bonds8

About [4-[[(2R,4S)-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]methanol

[4-[[(2R,4S)-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]methanol (PubChem CID 58615325) has the molecular formula C31H35F9N6O and a molecular weight of 678.64 g/mol. Its IUPAC name is [4-[[(2R,4S)-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]methanol.

Molecular Properties

Compound Name[4-[[(2R,4S)-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]methanol
PubChem CID58615325
Molecular FormulaC31H35F9N6O
Molecular Weight678.64 g/mol
Exact Mass678.27
IUPAC Name[4-[[(2R,4S)-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]methanol
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(CO)CC1
InChIInChI=1S/C31H35F9N6O/c1-3-24-14-27(25-13-21(29(32,33)34)8-9-26(25)45(24)15-18-4-6-19(17-47)7-5-18)46(28-41-43-44(2)42-28)16-20-10-22(30(35,36)37)12-23(11-20)31(38,39)40/h8-13,18-19,24,27,47H,3-7,14-17H2,1-2H3/t18?,19?,24-,27+/m1/s1
InChIKeyAITDZYRJLZNDES-CFGUSZAFSA-N
XLogP7.80
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[(2R,4S)-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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,4S)-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]methanol?
The IUPAC name of [4-[[(2R,4S)-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]methanol (CID 58615325) is [4-[[(2R,4S)-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]methanol.
What is the SMILES notation for [4-[[(2R,4S)-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]methanol?
The canonical SMILES for [4-[[(2R,4S)-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]methanol 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(CO)CC1.
What is the InChIKey of [4-[[(2R,4S)-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]methanol?
The InChIKey is AITDZYRJLZNDES-CFGUSZAFSA-N. The full InChI is InChI=1S/C31H35F9N6O/c1-3-24-14-27(25-13-21(29(32,33)34)8-9-26(25)45(24)15-18-4-6-19(17-47)7-5-18)46(28-41-43-44(2)42-28)16-20-10-22(30(35,36)37)12-23(11-20)31(38,39)40/h8-13,18-19,24,27,47H,3-7,14-17H2,1-2H3/t18?,19?,24-,27+/m1/s1.
What are the key properties of [4-[[(2R,4S)-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]methanol?
[4-[[(2R,4S)-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]methanol has a molecular weight of 678.64 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,4S)-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]methanol is sourced from PubChem (CID 58615325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).