methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate

C24H27F3N2O6S — CID 67665052

IUPACmethyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC(NS(=O)(=O)C(F)(F)F)C1C(=O)OC
InChIInChI=1S/C24H27F3N2O6S/c1-3-13-29(15-16-9-11-18(12-10-16)35-17-7-5-4-6-8-17)22(30)19-14-20(21(19)23(31)34-2)28-36(32,33)24(25,26)27/h4-12,19-21,28H,3,13-15H2,1-2H3
InChIKeyFLZRSOLDTABHSN-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.83
Rot. Bonds10

About methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate

methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate (PubChem CID 67665052) has the molecular formula C24H27F3N2O6S and a molecular weight of 528.55 g/mol. Its IUPAC name is methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate
PubChem CID67665052
Molecular FormulaC24H27F3N2O6S
Molecular Weight528.55 g/mol
Exact Mass528.15
IUPAC Namemethyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC(NS(=O)(=O)C(F)(F)F)C1C(=O)OC
InChIInChI=1S/C24H27F3N2O6S/c1-3-13-29(15-16-9-11-18(12-10-16)35-17-7-5-4-6-8-17)22(30)19-14-20(21(19)23(31)34-2)28-36(32,33)24(25,26)27/h4-12,19-21,28H,3,13-15H2,1-2H3
InChIKeyFLZRSOLDTABHSN-UHFFFAOYSA-N
XLogP3.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
2-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663320
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
2-[2-[(2S)-1-ethoxy-3-methoxy-1,3-dioxopropan-2-yl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutyl]acetic acid
CID 67663647
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
3-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-2-(2H-tetrazol-5-yl)cyclobutane-1-carboxylic acid
CID 67663490
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate?
The IUPAC name of methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate (CID 67665052) is methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC(NS(=O)(=O)C(F)(F)F)C1C(=O)OC.
What is the InChIKey of methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate?
The InChIKey is FLZRSOLDTABHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6S/c1-3-13-29(15-16-9-11-18(12-10-16)35-17-7-5-4-6-8-17)22(30)19-14-20(21(19)23(31)34-2)28-36(32,33)24(25,26)27/h4-12,19-21,28H,3,13-15H2,1-2H3.
What are the key properties of methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate?
methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 67665052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).