7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide

C134H150F4N8O6 — CID 161034918

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide
SMILESCCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5C(F)(F)F)cc(C)[nH+]c4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCCc3ccc(C)cc3)cc2)CC1.[OH-]
InChIInChI=1S/C35H40N2O.C34H38N2O.C33H40N2O2.C32H30F4N2O.H2O/c1-3-26-12-14-28(15-13-26)29-16-18-30(19-17-29)31-20-21-32-33(23-25(2)37-34(32)24-31)35(38)36-22-8-7-11-27-9-5-4-6-10-27;1-3-25-11-13-27(14-12-25)28-15-17-29(18-16-28)30-19-20-31-32(22-24(2)36-33(31)23-30)34(37)35-21-7-10-26-8-5-4-6-9-26;1-4-25-9-11-27(12-10-25)28-13-15-29(16-14-28)30-17-18-31-32(21-30)37-24(3)22-35(31)33(36)34-20-19-26-7-5-23(2)6-8-26;1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-26-27(16-19(2)37-30(26)17-24)31(39)38-29-15-13-25(33)18-28(29)32(34,35)36;/h4-6,9-10,16-21,23-24,26,28H,3,7-8,11-15,22H2,1-2H3,(H,36,38);4-6,8-9,15-20,22-23,25,27H,3,7,10-14,21H2,1-2H3,(H,35,37);5-8,13-18,21,24-25,27H,4,9-12,19-20,22H2,1-3H3,(H,34,36);8-18,20-21H,3-7H2,1-2H3,(H,38,39);1H2
InChIKeyIXOVVJNIHCOTGB-UHFFFAOYSA-N
MW2044.72 g/mol
LogP33.34
Rot. Bonds28

About 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide

7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide (PubChem CID 161034918) has the molecular formula C134H150F4N8O6 and a molecular weight of 2044.72 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide
PubChem CID161034918
Molecular FormulaC134H150F4N8O6
Molecular Weight2044.72 g/mol
Exact Mass2043.16
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide
SMILESCCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5C(F)(F)F)cc(C)[nH+]c4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCCc3ccc(C)cc3)cc2)CC1.[OH-]
InChIInChI=1S/C35H40N2O.C34H38N2O.C33H40N2O2.C32H30F4N2O.H2O/c1-3-26-12-14-28(15-13-26)29-16-18-30(19-17-29)31-20-21-32-33(23-25(2)37-34(32)24-31)35(38)36-22-8-7-11-27-9-5-4-6-10-27;1-3-25-11-13-27(14-12-25)28-15-17-29(18-16-28)30-19-20-31-32(22-24(2)36-33(31)23-30)34(37)35-21-7-10-26-8-5-4-6-9-26;1-4-25-9-11-27(12-10-25)28-13-15-29(16-14-28)30-17-18-31-32(21-30)37-24(3)22-35(31)33(36)34-20-19-26-7-5-23(2)6-8-26;1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-26-27(16-19(2)37-30(26)17-24)31(39)38-29-15-13-25(33)18-28(29)32(34,35)36;/h4-6,9-10,16-21,23-24,26,28H,3,7-8,11-15,22H2,1-2H3,(H,36,38);4-6,8-9,15-20,22-23,25,27H,3,7,10-14,21H2,1-2H3,(H,35,37);5-8,13-18,21,24-25,27H,4,9-12,19-20,22H2,1-3H3,(H,34,36);8-18,20-21H,3-7H2,1-2H3,(H,38,39);1H2
InChIKeyIXOVVJNIHCOTGB-UHFFFAOYSA-N
XLogP33.34
TPSA198.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms152
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002044.72
LogP ≤ 533.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide (CID 161034918) is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide is CCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)NCCCc5ccccc5)cc(C)nc4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(C(=O)Nc5ccc(F)cc5C(F)(F)F)cc(C)[nH+]c4c3)cc2)CC1.CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)NCCc3ccc(C)cc3)cc2)CC1.[OH-].
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide?
The InChIKey is IXOVVJNIHCOTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O.C34H38N2O.C33H40N2O2.C32H30F4N2O.H2O/c1-3-26-12-14-28(15-13-26)29-16-18-30(19-17-29)31-20-21-32-33(23-25(2)37-34(32)24-31)35(38)36-22-8-7-11-27-9-5-4-6-10-27;1-3-25-11-13-27(14-12-25)28-15-17-29(18-16-28)30-19-20-31-32(22-24(2)36-33(31)23-30)34(37)35-21-7-10-26-8-5-4-6-9-26;1-4-25-9-11-27(12-10-25)28-13-15-29(16-14-28)30-17-18-31-32(21-30)37-24(3)22-35(31)33(36)34-20-19-26-7-5-23(2)6-8-26;1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-26-27(16-19(2)37-30(26)17-24)31(39)38-29-15-13-25(33)18-28(29)32(34,35)36;/h4-6,9-10,16-21,23-24,26,28H,3,7-8,11-15,22H2,1-2H3,(H,36,38);4-6,8-9,15-20,22-23,25,27H,3,7,10-14,21H2,1-2H3,(H,35,37);5-8,13-18,21,24-25,27H,4,9-12,19-20,22H2,1-3H3,(H,34,36);8-18,20-21H,3-7H2,1-2H3,(H,38,39);1H2.
What are the key properties of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide?
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide has a molecular weight of 2044.72 g/mol, XLogP of 33.34, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylquinolin-1-ium-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(4-phenylbutyl)quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-(3-phenylpropyl)quinoline-4-carboxamide;hydroxide is sourced from PubChem (CID 161034918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).