trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid

C24H28N2O4 — CID 101246835

IUPACtrans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)C[C@@](C)(C(=O)Nc2ccccc2)C[C@](C)(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-22(19(27)25-17-10-6-4-7-11-17)14-23(2,16-24(3,15-22)21(29)30)20(28)26-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t22-,23-/m0/s1
InChIKeyGTVGJUPBBZLBTB-GOTSBHOMSA-N
MW408.50 g/mol
LogP4.55
Rot. Bonds5

About trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid

trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 101246835) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID101246835
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nametrans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)C[C@@](C)(C(=O)Nc2ccccc2)C[C@](C)(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-22(19(27)25-17-10-6-4-7-11-17)14-23(2,16-24(3,15-22)21(29)30)20(28)26-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t22-,23-/m0/s1
InChIKeyGTVGJUPBBZLBTB-GOTSBHOMSA-N
XLogP4.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-phenyldithiolane-4-carboxamide
CID 45111447
2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 16624359
1-fluoro-N-phenylcyclopropane-1-carboxamide
CID 170914538
2-methyl-N-phenyl-3H-furan-2-carboxamide
CID 21116633
1-chloro-N-phenylcyclopropane-1-carboxamide
CID 130016520
3-methyl-N-(4-phenoxyphenyl)oxetane-3-carboxamide
CID 146022356
ethyl 2,2-dimethyl-1-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11529043
1-amino-N-phenylcyclopropane-1-carboxamide;hydrochloride
CID 75467843
1-N-methyl-1-N'-phenylcyclopentane-1,1-dicarboxamide
CID 164543902
1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 54306644
3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119518
cobalt;N-phenylacetamide
CID 158689050

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid (CID 101246835) is trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid is CC1(C(=O)O)C[C@@](C)(C(=O)Nc2ccccc2)C[C@](C)(C(=O)Nc2ccccc2)C1.
What is the InChIKey of trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is GTVGJUPBBZLBTB-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-22(19(27)25-17-10-6-4-7-11-17)14-23(2,16-24(3,15-22)21(29)30)20(28)26-18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t22-,23-/m0/s1.
What are the key properties of trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-1,3,5-trimethyl-3,5-bis(phenylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 101246835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).