N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C28H23F9N2O5S — CID 147995898

IUPACN-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)NCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(F)(F)F
InChIInChI=1S/C28H23F9N2O5S/c1-26(2,28(35,36)37)24(40)38-13-20-14-39(45(41,42)21-5-3-4-17(11-21)27(32,33)34)22-10-15(6-7-23(22)43-20)16-8-18(29)12-19(9-16)44-25(30)31/h3-12,20,25H,13-14H2,1-2H3,(H,38,40)
InChIKeyIVZPCBKFJDDLBY-UHFFFAOYSA-N
MW670.55 g/mol
LogP6.77
Rot. Bonds8

About N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 147995898) has the molecular formula C28H23F9N2O5S and a molecular weight of 670.55 g/mol. Its IUPAC name is N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
PubChem CID147995898
Molecular FormulaC28H23F9N2O5S
Molecular Weight670.55 g/mol
Exact Mass670.12
IUPAC NameN-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)NCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(F)(F)F
InChIInChI=1S/C28H23F9N2O5S/c1-26(2,28(35,36)37)24(40)38-13-20-14-39(45(41,42)21-5-3-4-17(11-21)27(32,33)34)22-10-15(6-7-23(22)43-20)16-8-18(29)12-19(9-16)44-25(30)31/h3-12,20,25H,13-14H2,1-2H3,(H,38,40)
InChIKeyIVZPCBKFJDDLBY-UHFFFAOYSA-N
XLogP6.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.55
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide with MolForge

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Related Compounds

[(2R)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 175398731
1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 167286216
3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 166453018
1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone
CID 158421963
3-[(2S)-6-(3-chloro-5-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
CID 138596313
2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
CID 138596571
(2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 148969139
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
CID 155021174
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658488
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 145207583

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The IUPAC name of N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 147995898) is N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The canonical SMILES for N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is CC(C)(C(=O)NCC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(F)(F)F.
What is the InChIKey of N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The InChIKey is IVZPCBKFJDDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9N2O5S/c1-26(2,28(35,36)37)24(40)38-13-20-14-39(45(41,42)21-5-3-4-17(11-21)27(32,33)34)22-10-15(6-7-23(22)43-20)16-8-18(29)12-19(9-16)44-25(30)31/h3-12,20,25H,13-14H2,1-2H3,(H,38,40).
What are the key properties of N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 670.55 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 147995898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).