2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide

C19H20F3NO4S — CID 66578110

IUPAC2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
SMILESCS(=O)(=O)C(CCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(N)=O
InChIInChI=1S/C19H20F3NO4S/c1-28(25,26)17(18(23)24)11-6-13-4-9-16(10-5-13)27-12-14-2-7-15(8-3-14)19(20,21)22/h2-5,7-10,17H,6,11-12H2,1H3,(H2,23,24)
InChIKeySBXQTMQMIMCRFK-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.12
Rot. Bonds8

About 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide

2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide (PubChem CID 66578110) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide.

Molecular Properties

Compound Name2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
PubChem CID66578110
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Name2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
SMILESCS(=O)(=O)C(CCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(N)=O
InChIInChI=1S/C19H20F3NO4S/c1-28(25,26)17(18(23)24)11-6-13-4-9-16(10-5-13)27-12-14-2-7-15(8-3-14)19(20,21)22/h2-5,7-10,17H,6,11-12H2,1H3,(H2,23,24)
InChIKeySBXQTMQMIMCRFK-UHFFFAOYSA-N
XLogP3.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146594133
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
CID 146593714
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
CID 60605202

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide?
The IUPAC name of 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide (CID 66578110) is 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide.
What is the SMILES notation for 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide?
The canonical SMILES for 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide is CS(=O)(=O)C(CCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(N)=O.
What is the InChIKey of 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide?
The InChIKey is SBXQTMQMIMCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-28(25,26)17(18(23)24)11-6-13-4-9-16(10-5-13)27-12-14-2-7-15(8-3-14)19(20,21)22/h2-5,7-10,17H,6,11-12H2,1H3,(H2,23,24).
What are the key properties of 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide?
2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide has a molecular weight of 415.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide is sourced from PubChem (CID 66578110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).