4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C27H27F9N2O5S — CID 11433789

IUPAC4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C27H27F9N2O5S/c1-14(2)12-19(22(39)38-20-13-24(26(31,32)33,27(34,35)36)43-23(20)40)37-21(25(28,29)30)17-6-4-15(5-7-17)16-8-10-18(11-9-16)44(3,41)42/h4-11,14,19-21,37H,12-13H2,1-3H3,(H,38,39)
InChIKeyZEUVNBONGHBPBN-UHFFFAOYSA-N
MW662.57 g/mol
LogP5.66
Rot. Bonds9

About 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11433789) has the molecular formula C27H27F9N2O5S and a molecular weight of 662.57 g/mol. Its IUPAC name is 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11433789
Molecular FormulaC27H27F9N2O5S
Molecular Weight662.57 g/mol
Exact Mass662.15
IUPAC Name4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C27H27F9N2O5S/c1-14(2)12-19(22(39)38-20-13-24(26(31,32)33,27(34,35)36)43-23(20)40)37-21(25(28,29)30)17-6-4-15(5-7-17)16-8-10-18(11-9-16)44(3,41)42/h4-11,14,19-21,37H,12-13H2,1-3H3,(H,38,39)
InChIKeyZEUVNBONGHBPBN-UHFFFAOYSA-N
XLogP5.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436740
(2S)-4-methyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436748
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697
(2S)-4-fluoro-4-methyl-N-[(2R)-2-methyl-4-oxooxolan-3-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 152866283
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane
CID 143074388
(2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 16661529
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide
CID 70336695
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11433789) is 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is ZEUVNBONGHBPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N2O5S/c1-14(2)12-19(22(39)38-20-13-24(26(31,32)33,27(34,35)36)43-23(20)40)37-21(25(28,29)30)17-6-4-15(5-7-17)16-8-10-18(11-9-16)44(3,41)42/h4-11,14,19-21,37H,12-13H2,1-3H3,(H,38,39).
What are the key properties of 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 662.57 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11433789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).