4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide

C31H25F6NO5S — CID 89266000

IUPAC4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C31H25F6NO5S/c1-44(40,41)27-15-13-22(14-16-27)28(39)38-20-29(19-21-7-3-2-4-8-21,23-9-5-11-25(17-23)42-30(32,33)34)24-10-6-12-26(18-24)43-31(35,36)37/h2-18H,19-20H2,1H3,(H,38,39)
InChIKeyCDJLUTBHLGFYMO-UHFFFAOYSA-N
MW637.60 g/mol
LogP6.85
Rot. Bonds10

About 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide

4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide (PubChem CID 89266000) has the molecular formula C31H25F6NO5S and a molecular weight of 637.60 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
PubChem CID89266000
Molecular FormulaC31H25F6NO5S
Molecular Weight637.60 g/mol
Exact Mass637.14
IUPAC Name4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C31H25F6NO5S/c1-44(40,41)27-15-13-22(14-16-27)28(39)38-20-29(19-21-7-3-2-4-8-21,23-9-5-11-25(17-23)42-30(32,33)34)24-10-6-12-26(18-24)43-31(35,36)37/h2-18H,19-20H2,1H3,(H,38,39)
InChIKeyCDJLUTBHLGFYMO-UHFFFAOYSA-N
XLogP6.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
3-fluoro-5-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 59192902
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1,2-oxazole-5-carboxamide
CID 59192843
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide (CID 89266000) is 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide is CS(=O)(=O)c1ccc(C(=O)NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
The InChIKey is CDJLUTBHLGFYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6NO5S/c1-44(40,41)27-15-13-22(14-16-27)28(39)38-20-29(19-21-7-3-2-4-8-21,23-9-5-11-25(17-23)42-30(32,33)34)24-10-6-12-26(18-24)43-31(35,36)37/h2-18H,19-20H2,1H3,(H,38,39).
What are the key properties of 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide?
4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide has a molecular weight of 637.60 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide is sourced from PubChem (CID 89266000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).