[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate

C31H33F2N3O4 — CID 87832368

IUPAC[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate
SMILESCC(=O)ON(C(=O)c1ccc(-c2cc(F)cc(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1
InChIInChI=1S/C31H33F2N3O4/c1-18-12-19(2)29(20(3)13-18)35-31(39)34-28-16-22(23-14-24(32)17-25(33)15-23)10-11-27(28)30(38)36(40-21(4)37)26-8-6-5-7-9-26/h10-17,26H,5-9H2,1-4H3,(H2,34,35,39)
InChIKeyYMDMFDGFQXSYTO-UHFFFAOYSA-N
MW549.62 g/mol
LogP7.45
Rot. Bonds5

About [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate

[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate (PubChem CID 87832368) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate.

Molecular Properties

Compound Name[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate
PubChem CID87832368
Molecular FormulaC31H33F2N3O4
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate
SMILESCC(=O)ON(C(=O)c1ccc(-c2cc(F)cc(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1
InChIInChI=1S/C31H33F2N3O4/c1-18-12-19(2)29(20(3)13-18)35-31(39)34-28-16-22(23-14-24(32)17-25(33)15-23)10-11-27(28)30(38)36(40-21(4)37)26-8-6-5-7-9-26/h10-17,26H,5-9H2,1-4H3,(H2,34,35,39)
InChIKeyYMDMFDGFQXSYTO-UHFFFAOYSA-N
XLogP7.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 69435979
2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
CID 69433969
(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid
CID 57423425
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
N-(cyclohexylmethyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carboxamide
CID 58994763
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
CID 69435486
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
1-(2-cyclohexylethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108888511

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate?
The IUPAC name of [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate (CID 87832368) is [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate.
What is the SMILES notation for [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate?
The canonical SMILES for [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate is CC(=O)ON(C(=O)c1ccc(-c2cc(F)cc(F)c2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1.
What is the InChIKey of [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate?
The InChIKey is YMDMFDGFQXSYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-18-12-19(2)29(20(3)13-18)35-31(39)34-28-16-22(23-14-24(32)17-25(33)15-23)10-11-27(28)30(38)36(40-21(4)37)26-8-6-5-7-9-26/h10-17,26H,5-9H2,1-4H3,(H2,34,35,39).
What are the key properties of [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate?
[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate has a molecular weight of 549.62 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate is sourced from PubChem (CID 87832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).