2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid

C35H33F7N2O3S — CID 118884298

IUPAC2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1-c1sc2c(C3CCC(CC(=O)O)CC3)nccc2c1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H33F7N2O3S/c1-18-13-24(36)9-10-25(18)31-29(26-11-12-43-28(30(26)48-31)20-7-5-19(6-8-20)14-27(45)46)44(4)32(47)33(2,3)21-15-22(34(37,38)39)17-23(16-21)35(40,41)42/h9-13,15-17,19-20H,5-8,14H2,1-4H3,(H,45,46)
InChIKeyIQNCDXPVYOZJGO-UHFFFAOYSA-N
MW694.71 g/mol
LogP10.14
Rot. Bonds7

About 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid

2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid (PubChem CID 118884298) has the molecular formula C35H33F7N2O3S and a molecular weight of 694.71 g/mol. Its IUPAC name is 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid
PubChem CID118884298
Molecular FormulaC35H33F7N2O3S
Molecular Weight694.71 g/mol
Exact Mass694.21
IUPAC Name2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1-c1sc2c(C3CCC(CC(=O)O)CC3)nccc2c1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H33F7N2O3S/c1-18-13-24(36)9-10-25(18)31-29(26-11-12-43-28(30(26)48-31)20-7-5-19(6-8-20)14-27(45)46)44(4)32(47)33(2,3)21-15-22(34(37,38)39)17-23(16-21)35(40,41)42/h9-13,15-17,19-20H,5-8,14H2,1-4H3,(H,45,46)
InChIKeyIQNCDXPVYOZJGO-UHFFFAOYSA-N
XLogP10.14
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid (CID 118884298) is 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid is Cc1cc(F)ccc1-c1sc2c(C3CCC(CC(=O)O)CC3)nccc2c1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid?
The InChIKey is IQNCDXPVYOZJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F7N2O3S/c1-18-13-24(36)9-10-25(18)31-29(26-11-12-43-28(30(26)48-31)20-7-5-19(6-8-20)14-27(45)46)44(4)32(47)33(2,3)21-15-22(34(37,38)39)17-23(16-21)35(40,41)42/h9-13,15-17,19-20H,5-8,14H2,1-4H3,(H,45,46).
What are the key properties of 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid?
2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid has a molecular weight of 694.71 g/mol, XLogP of 10.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 118884298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).