2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide

C30H29F3N2O5S2 — CID 10290085

IUPAC2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)C(F)(F)F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H29F3N2O5S2/c1-19(35(28(36)30(31,32)33)24-11-13-25(14-12-24)41(4,37)38)20-8-6-9-21(16-20)26-18-23(29(2,3)42(5,39)40)17-22-10-7-15-34-27(22)26/h6-19H,1-5H3
InChIKeyMILFKZIBMUTGOZ-UHFFFAOYSA-N
MW618.70 g/mol
LogP6.24
Rot. Bonds7

About 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide

2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide (PubChem CID 10290085) has the molecular formula C30H29F3N2O5S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
PubChem CID10290085
Molecular FormulaC30H29F3N2O5S2
Molecular Weight618.70 g/mol
Exact Mass618.15
IUPAC Name2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
SMILESCC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)C(F)(F)F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H29F3N2O5S2/c1-19(35(28(36)30(31,32)33)24-11-13-25(14-12-24)41(4,37)38)20-8-6-9-21(16-20)26-18-23(29(2,3)42(5,39)40)17-22-10-7-15-34-27(22)26/h6-19H,1-5H3
InChIKeyMILFKZIBMUTGOZ-UHFFFAOYSA-N
XLogP6.24
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide (CID 10290085) is 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide is CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)C(F)(F)F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
The InChIKey is MILFKZIBMUTGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5S2/c1-19(35(28(36)30(31,32)33)24-11-13-25(14-12-24)41(4,37)38)20-8-6-9-21(16-20)26-18-23(29(2,3)42(5,39)40)17-22-10-7-15-34-27(22)26/h6-19H,1-5H3.
What are the key properties of 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide has a molecular weight of 618.70 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 10290085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).