3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide

C27H31F6NO7S2 — CID 158637658

IUPAC3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(N)=O)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H19F3O4S.C11H12F3NO3S/c1-24(22,23)14-7-6-11(9-13(14)16(17,18)19)12(15(20)21)8-10-4-2-3-5-10;1-6(10(15)16)7-3-4-9(19(2,17)18)8(5-7)11(12,13)14/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21);3-6H,1-2H3,(H2,15,16)
InChIKeyHZYYDBWGWWAOFC-UHFFFAOYSA-N
MW659.67 g/mol
LogP5.56
Rot. Bonds8

About 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide

3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 158637658) has the molecular formula C27H31F6NO7S2 and a molecular weight of 659.67 g/mol. Its IUPAC name is 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
PubChem CID158637658
Molecular FormulaC27H31F6NO7S2
Molecular Weight659.67 g/mol
Exact Mass659.14
IUPAC Name3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(N)=O)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H19F3O4S.C11H12F3NO3S/c1-24(22,23)14-7-6-11(9-13(14)16(17,18)19)12(15(20)21)8-10-4-2-3-5-10;1-6(10(15)16)7-3-4-9(19(2,17)18)8(5-7)11(12,13)14/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21);3-6H,1-2H3,(H2,15,16)
InChIKeyHZYYDBWGWWAOFC-UHFFFAOYSA-N
XLogP5.56
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide (CID 158637658) is 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide is CC(C(N)=O)c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HZYYDBWGWWAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S.C11H12F3NO3S/c1-24(22,23)14-7-6-11(9-13(14)16(17,18)19)12(15(20)21)8-10-4-2-3-5-10;1-6(10(15)16)7-3-4-9(19(2,17)18)8(5-7)11(12,13)14/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21);3-6H,1-2H3,(H2,15,16).
What are the key properties of 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide?
3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 659.67 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 158637658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).