4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

C118H139ClF12N14O12 — CID 162198363

IUPAC4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(C(=O)O)c1ccc(C(F)(F)F)cc1.CC(C)(C)C1CCC(=O)CC1.COC(=O)c1ccc([C@@H](C)N)cc1.C[C@H](c1ccc(C(=O)NCC#N)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.C[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.Cl
InChIInChI=1S/C30H34F3N7O2.C30H33F3N4O2.C28H31F3N2O3.C10H9F3O2.C10H13NO2.C10H18O.ClH/c1-18(19-5-7-21(8-6-19)26(41)34-17-24-36-38-39-37-24)40-27(42)25(20-9-11-23(12-10-20)30(31,32)33)35-29(40)15-13-22(14-16-29)28(2,3)4;1-19(20-5-7-22(8-6-20)26(38)35-18-17-34)37-27(39)25(21-9-11-24(12-10-21)30(31,32)33)36-29(37)15-13-23(14-16-29)28(2,3)4;1-17(18-5-7-20(8-6-18)25(35)36)33-24(34)23(19-9-11-22(12-10-19)28(29,30)31)32-27(33)15-13-21(14-16-27)26(2,3)4;1-6(9(14)15)7-2-4-8(5-3-7)10(11,12)13;1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-10(2,3)8-4-6-9(11)7-5-8;/h5-12,18,22H,13-17H2,1-4H3,(H,34,41)(H,36,37,38,39);5-12,19,23H,13-16,18H2,1-4H3,(H,35,38);5-12,17,21H,13-16H2,1-4H3,(H,35,36);2-6H,1H3,(H,14,15);3-7H,11H2,1-2H3;8H,4-7H2,1-3H3;1H/t18-,22?,29?;19-,23?,29?;17-,21?,27?;;7-;;/m111.1../s1
InChIKeyCNPBRWLTEFNVMO-UWWNZKGPSA-N
MW2208.92 g/mol
LogP26.09
Rot. Bonds19

About 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 162198363) has the molecular formula C118H139ClF12N14O12 and a molecular weight of 2208.92 g/mol. Its IUPAC name is 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
PubChem CID162198363
Molecular FormulaC118H139ClF12N14O12
Molecular Weight2208.92 g/mol
Exact Mass2207.02
IUPAC Name4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(C(=O)O)c1ccc(C(F)(F)F)cc1.CC(C)(C)C1CCC(=O)CC1.COC(=O)c1ccc([C@@H](C)N)cc1.C[C@H](c1ccc(C(=O)NCC#N)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.C[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.Cl
InChIInChI=1S/C30H34F3N7O2.C30H33F3N4O2.C28H31F3N2O3.C10H9F3O2.C10H13NO2.C10H18O.ClH/c1-18(19-5-7-21(8-6-19)26(41)34-17-24-36-38-39-37-24)40-27(42)25(20-9-11-23(12-10-20)30(31,32)33)35-29(40)15-13-22(14-16-29)28(2,3)4;1-19(20-5-7-22(8-6-20)26(38)35-18-17-34)37-27(39)25(21-9-11-24(12-10-21)30(31,32)33)36-29(37)15-13-23(14-16-29)28(2,3)4;1-17(18-5-7-20(8-6-18)25(35)36)33-24(34)23(19-9-11-22(12-10-19)28(29,30)31)32-27(33)15-13-21(14-16-27)26(2,3)4;1-6(9(14)15)7-2-4-8(5-3-7)10(11,12)13;1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-10(2,3)8-4-6-9(11)7-5-8;/h5-12,18,22H,13-17H2,1-4H3,(H,34,41)(H,36,37,38,39);5-12,19,23H,13-16,18H2,1-4H3,(H,35,38);5-12,17,21H,13-16H2,1-4H3,(H,35,36);2-6H,1H3,(H,14,15);3-7H,11H2,1-2H3;8H,4-7H2,1-3H3;1H/t18-,22?,29?;19-,23?,29?;17-,21?,27?;;7-;;/m111.1../s1
InChIKeyCNPBRWLTEFNVMO-UWWNZKGPSA-N
XLogP26.09
TPSA378.45 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002208.92
LogP ≤ 526.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (CID 162198363) is 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is CC(C(=O)O)c1ccc(C(F)(F)F)cc1.CC(C)(C)C1CCC(=O)CC1.COC(=O)c1ccc([C@@H](C)N)cc1.C[C@H](c1ccc(C(=O)NCC#N)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.C[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.Cl.
What is the InChIKey of 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is CNPBRWLTEFNVMO-UWWNZKGPSA-N. The full InChI is InChI=1S/C30H34F3N7O2.C30H33F3N4O2.C28H31F3N2O3.C10H9F3O2.C10H13NO2.C10H18O.ClH/c1-18(19-5-7-21(8-6-19)26(41)34-17-24-36-38-39-37-24)40-27(42)25(20-9-11-23(12-10-20)30(31,32)33)35-29(40)15-13-22(14-16-29)28(2,3)4;1-19(20-5-7-22(8-6-20)26(38)35-18-17-34)37-27(39)25(21-9-11-24(12-10-21)30(31,32)33)36-29(37)15-13-23(14-16-29)28(2,3)4;1-17(18-5-7-20(8-6-18)25(35)36)33-24(34)23(19-9-11-22(12-10-19)28(29,30)31)32-27(33)15-13-21(14-16-27)26(2,3)4;1-6(9(14)15)7-2-4-8(5-3-7)10(11,12)13;1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-10(2,3)8-4-6-9(11)7-5-8;/h5-12,18,22H,13-17H2,1-4H3,(H,34,41)(H,36,37,38,39);5-12,19,23H,13-16,18H2,1-4H3,(H,35,38);5-12,17,21H,13-16H2,1-4H3,(H,35,36);2-6H,1H3,(H,14,15);3-7H,11H2,1-2H3;8H,4-7H2,1-3H3;1H/t18-,22?,29?;19-,23?,29?;17-,21?,27?;;7-;;/m111.1../s1.
What are the key properties of 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 2208.92 g/mol, XLogP of 26.09, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexan-1-one;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(cyanomethyl)benzamide;4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide;methyl 4-[(1R)-1-aminoethyl]benzoate;2-[4-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162198363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).