(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide

C36H50ClNO2 — CID 143776060

IUPAC(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
SMILESCC[C@@H](NC(=O)[C@](C)(CCCCC1CCC(CC2CCCCC2=O)CC1)c1ccc(Cl)c(C)c1)c1ccccc1
InChIInChI=1S/C36H50ClNO2/c1-4-33(29-13-6-5-7-14-29)38-35(40)36(3,31-21-22-32(37)26(2)24-31)23-11-10-12-27-17-19-28(20-18-27)25-30-15-8-9-16-34(30)39/h5-7,13-14,21-22,24,27-28,30,33H,4,8-12,15-20,23,25H2,1-3H3,(H,38,40)/t27?,28?,30?,33-,36-/m1/s1
InChIKeyBBNAAALLJHCVER-CMMWCMEESA-N
MW564.25 g/mol
LogP9.69
Rot. Bonds12

About (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide

(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide (PubChem CID 143776060) has the molecular formula C36H50ClNO2 and a molecular weight of 564.25 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
PubChem CID143776060
Molecular FormulaC36H50ClNO2
Molecular Weight564.25 g/mol
Exact Mass563.35
IUPAC Name(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide
SMILESCC[C@@H](NC(=O)[C@](C)(CCCCC1CCC(CC2CCCCC2=O)CC1)c1ccc(Cl)c(C)c1)c1ccccc1
InChIInChI=1S/C36H50ClNO2/c1-4-33(29-13-6-5-7-14-29)38-35(40)36(3,31-21-22-32(37)26(2)24-31)23-11-10-12-27-17-19-28(20-18-27)25-30-15-8-9-16-34(30)39/h5-7,13-14,21-22,24,27-28,30,33H,4,8-12,15-20,23,25H2,1-3H3,(H,38,40)/t27?,28?,30?,33-,36-/m1/s1
InChIKeyBBNAAALLJHCVER-CMMWCMEESA-N
XLogP9.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.25
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
CID 143776051
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
CID 143775943
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
N-(1-phenylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119279862
2-(cyclohexylamino)-N-(1-phenylpropyl)acetamide
CID 54816670
(2R)-N-[(1S)-2-hydroxy-1-phenylethyl]-2,5,5-trimethyl-2-phenylhexanamide
CID 25259507
2-[[(2-hydroxy-2-phenylethyl)amino]methyl]cyclohexan-1-one
CID 110176156
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7794652
2,2,3,3-tetrafluoro-N-(1-phenylpropyl)propanamide
CID 113250858
1-cyclobutyl-3-(1-phenylpropyl)urea
CID 113233155
1-cyclohexyl-N-[(1R)-1-phenylpropyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 59836372

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide?
The IUPAC name of (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide (CID 143776060) is (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide.
What is the SMILES notation for (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide?
The canonical SMILES for (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide is CC[C@@H](NC(=O)[C@](C)(CCCCC1CCC(CC2CCCCC2=O)CC1)c1ccc(Cl)c(C)c1)c1ccccc1.
What is the InChIKey of (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide?
The InChIKey is BBNAAALLJHCVER-CMMWCMEESA-N. The full InChI is InChI=1S/C36H50ClNO2/c1-4-33(29-13-6-5-7-14-29)38-35(40)36(3,31-21-22-32(37)26(2)24-31)23-11-10-12-27-17-19-28(20-18-27)25-30-15-8-9-16-34(30)39/h5-7,13-14,21-22,24,27-28,30,33H,4,8-12,15-20,23,25H2,1-3H3,(H,38,40)/t27?,28?,30?,33-,36-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide?
(2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide has a molecular weight of 564.25 g/mol, XLogP of 9.69, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-methylphenyl)-2-methyl-6-[4-[(2-oxocyclohexyl)methyl]cyclohexyl]-N-[(1R)-1-phenylpropyl]hexanamide is sourced from PubChem (CID 143776060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).