1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid

C15H16F3NO5S — CID 146136335

IUPAC1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(CNC(=O)C2(C(=O)O)CCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO5S/c1-25(23,24)11-6-9(5-10(7-11)15(16,17)18)8-19-12(20)14(13(21)22)3-2-4-14/h5-7H,2-4,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyFFFVNJMMCRRLKG-UHFFFAOYSA-N
MW379.36 g/mol
LogP1.98
Rot. Bonds5

About 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid

1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 146136335) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID146136335
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(CNC(=O)C2(C(=O)O)CCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO5S/c1-25(23,24)11-6-9(5-10(7-11)15(16,17)18)8-19-12(20)14(13(21)22)3-2-4-14/h5-7H,2-4,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyFFFVNJMMCRRLKG-UHFFFAOYSA-N
XLogP1.98
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86644328
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 70995797
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
1-[4-(methanesulfonamido)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 53110671
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
1-N-[(4-methylphenyl)methyl]-1-N'-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108975302
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
CID 58654191

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 146136335) is 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid is CS(=O)(=O)c1cc(CNC(=O)C2(C(=O)O)CCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is FFFVNJMMCRRLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-25(23,24)11-6-9(5-10(7-11)15(16,17)18)8-19-12(20)14(13(21)22)3-2-4-14/h5-7H,2-4,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146136335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).