4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C20H26F3NO4S — CID 90015792

IUPAC4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C20H26F3NO4S/c1-29(26,27)24-19(25)16-8-15(14-2-3-14)18(9-17(16)23)28-10-13-4-6-20(11-21,12-22)7-5-13/h8-9,13-14H,2-7,10-12H2,1H3,(H,24,25)
InChIKeyDDKBBUFXVZLTOI-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.89
Rot. Bonds8

About 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 90015792) has the molecular formula C20H26F3NO4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID90015792
Molecular FormulaC20H26F3NO4S
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F
InChIInChI=1S/C20H26F3NO4S/c1-29(26,27)24-19(25)16-8-15(14-2-3-14)18(9-17(16)23)28-10-13-4-6-20(11-21,12-22)7-5-13/h8-9,13-14H,2-7,10-12H2,1H3,(H,24,25)
InChIKeyDDKBBUFXVZLTOI-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90025410
4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118111189
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118120409
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234
5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110865

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 90015792) is 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(CF)(CF)CC2)cc1F.
What is the InChIKey of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is DDKBBUFXVZLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO4S/c1-29(26,27)24-19(25)16-8-15(14-2-3-14)18(9-17(16)23)28-10-13-4-6-20(11-21,12-22)7-5-13/h8-9,13-14H,2-7,10-12H2,1H3,(H,24,25).
What are the key properties of 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 433.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 90015792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).