1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide

C17H23F3N2O3S — CID 90101230

IUPAC1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
SMILESCC(C)(CCNC(=O)C1(N)CCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3S/c1-15(2,9-10-22-14(23)16(21)7-4-8-16)26(24,25)13-6-3-5-12(11-13)17(18,19)20/h3,5-6,11H,4,7-10,21H2,1-2H3,(H,22,23)
InChIKeyCEYMUNQANAZNTP-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.65
Rot. Bonds6

About 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide

1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide (PubChem CID 90101230) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
PubChem CID90101230
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
SMILESCC(C)(CCNC(=O)C1(N)CCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O3S/c1-15(2,9-10-22-14(23)16(21)7-4-8-16)26(24,25)13-6-3-5-12(11-13)17(18,19)20/h3,5-6,11H,4,7-10,21H2,1-2H3,(H,22,23)
InChIKeyCEYMUNQANAZNTP-UHFFFAOYSA-N
XLogP2.65
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
CID 88932795
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 60867747
2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 88932700
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
1-amino-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119266145
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119805118
2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
CID 90100360
N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide
CID 140639013
5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 90100562
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclopropane-1-carboxamide
CID 119805107
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 90100356

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide (CID 90101230) is 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide is CC(C)(CCNC(=O)C1(N)CCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide?
The InChIKey is CEYMUNQANAZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-15(2,9-10-22-14(23)16(21)7-4-8-16)26(24,25)13-6-3-5-12(11-13)17(18,19)20/h3,5-6,11H,4,7-10,21H2,1-2H3,(H,22,23).
What are the key properties of 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide?
1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 90101230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).