(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C49H72ClIN4O3 — CID 159062804

IUPAC(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CC[C@@H](C)C[C@H]1C(N)=O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cl.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(CC#N)cc1.N#CCc1ccc(I)cc1
InChIInChI=1S/C19H26N2O.C11H19ClO.C11H21NO.C8H6IN/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20;2*1-7(2)9-5-4-8(3)6-10(9)11(12)13;9-8-3-1-7(2-4-8)5-6-10/h5-8,13-14,17-18H,4,9-10,12H2,1-3H3,(H,21,22);7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3,(H2,12,13);1-4H,5H2/t14-,17+,18-;8-,9+,10-;8-,9?,10-;/m111./s1
InChIKeyJYRJDUCWXKATHD-FMTUPBTJSA-N
MW927.50 g/mol
LogP12.40
Rot. Bonds9

About (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 159062804) has the molecular formula C49H72ClIN4O3 and a molecular weight of 927.50 g/mol. Its IUPAC name is (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID159062804
Molecular FormulaC49H72ClIN4O3
Molecular Weight927.50 g/mol
Exact Mass926.43
IUPAC Name(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CC[C@@H](C)C[C@H]1C(N)=O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cl.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(CC#N)cc1.N#CCc1ccc(I)cc1
InChIInChI=1S/C19H26N2O.C11H19ClO.C11H21NO.C8H6IN/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20;2*1-7(2)9-5-4-8(3)6-10(9)11(12)13;9-8-3-1-7(2-4-8)5-6-10/h5-8,13-14,17-18H,4,9-10,12H2,1-3H3,(H,21,22);7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3,(H2,12,13);1-4H,5H2/t14-,17+,18-;8-,9+,10-;8-,9?,10-;/m111./s1
InChIKeyJYRJDUCWXKATHD-FMTUPBTJSA-N
XLogP12.40
TPSA136.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.50
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[4-(4-amino-4-oxobutyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 53345814
N-(4-acetylphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079948
N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 123599985
trans-(1R,5R)-5-methyl-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 67477177
(1R,2S,5S)-N-[4-(acetylsulfamoyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 51802099
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66761959
5-methyl-2-propan-2-yl-N-(4-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide
CID 59861681
N-(3-hydroxy-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 50906370
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
2-[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]phenyl]acetamide
CID 160838676
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 159062804) is (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)C1CC[C@@H](C)C[C@H]1C(N)=O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Cl.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(CC#N)cc1.N#CCc1ccc(I)cc1.
What is the InChIKey of (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is JYRJDUCWXKATHD-FMTUPBTJSA-N. The full InChI is InChI=1S/C19H26N2O.C11H19ClO.C11H21NO.C8H6IN/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20;2*1-7(2)9-5-4-8(3)6-10(9)11(12)13;9-8-3-1-7(2-4-8)5-6-10/h5-8,13-14,17-18H,4,9-10,12H2,1-3H3,(H,21,22);7-10H,4-6H2,1-3H3;7-10H,4-6H2,1-3H3,(H2,12,13);1-4H,5H2/t14-,17+,18-;8-,9+,10-;8-,9?,10-;/m111./s1.
What are the key properties of (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 927.50 g/mol, XLogP of 12.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 159062804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).