N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide

C29H31F4N3O5S — CID 142837111

IUPACN-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCN(Cc1ccc(-c2c(F)cccc2S(N)(=O)=O)cc1)C(=O)C1CCCC1.O=CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23FN2O3S.C9H8F3NO2/c1-23(20(24)16-5-2-3-6-16)13-14-9-11-15(12-10-14)19-17(21)7-4-8-18(19)27(22,25)26;10-9(11,12)15-8-3-1-7(2-4-8)5-13-6-14/h4,7-12,16H,2-3,5-6,13H2,1H3,(H2,22,25,26);1-4,6H,5H2,(H,13,14)
InChIKeyKTPXVICKIFVZAZ-UHFFFAOYSA-N
MW609.64 g/mol
LogP5.12
Rot. Bonds9

About N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide

N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide (PubChem CID 142837111) has the molecular formula C29H31F4N3O5S and a molecular weight of 609.64 g/mol. Its IUPAC name is N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
PubChem CID142837111
Molecular FormulaC29H31F4N3O5S
Molecular Weight609.64 g/mol
Exact Mass609.19
IUPAC NameN-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCN(Cc1ccc(-c2c(F)cccc2S(N)(=O)=O)cc1)C(=O)C1CCCC1.O=CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H23FN2O3S.C9H8F3NO2/c1-23(20(24)16-5-2-3-6-16)13-14-9-11-15(12-10-14)19-17(21)7-4-8-18(19)27(22,25)26;10-9(11,12)15-8-3-1-7(2-4-8)5-13-6-14/h4,7-12,16H,2-3,5-6,13H2,1H3,(H2,22,25,26);1-4,6H,5H2,(H,13,14)
InChIKeyKTPXVICKIFVZAZ-UHFFFAOYSA-N
XLogP5.12
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11467411
cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
CID 142837098
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619
3-amino-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119717344
(2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836969
trans-(1R,2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11758140
N-[(3,5-dichlorophenyl)methyl]formamide;N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanecarboxamide
CID 142837007
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46580296
N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclopentanecarboxamide
CID 54939453
1-N,1-N-diethyl-4-N-methyl-4-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 55682821
1-methyl-3-(3-sulfamoylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 38218632
N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclooctanecarboxamide
CID 65019365

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
The IUPAC name of N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide (CID 142837111) is N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
The canonical SMILES for N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide is CN(Cc1ccc(-c2c(F)cccc2S(N)(=O)=O)cc1)C(=O)C1CCCC1.O=CNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
The InChIKey is KTPXVICKIFVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S.C9H8F3NO2/c1-23(20(24)16-5-2-3-6-16)13-14-9-11-15(12-10-14)19-17(21)7-4-8-18(19)27(22,25)26;10-9(11,12)15-8-3-1-7(2-4-8)5-13-6-14/h4,7-12,16H,2-3,5-6,13H2,1H3,(H2,22,25,26);1-4,6H,5H2,(H,13,14).
What are the key properties of N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide?
N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide has a molecular weight of 609.64 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide is sourced from PubChem (CID 142837111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).