2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid

C34H35F7N2O3 — CID 118509728

IUPAC2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid
SMILESCc1cc(F)ccc1-c1cc(C2CCC(C(C)C(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45)
InChIKeyCIDXHDROLDYFIS-UHFFFAOYSA-N
MW652.65 g/mol
LogP9.17
Rot. Bonds7

About 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid (PubChem CID 118509728) has the molecular formula C34H35F7N2O3 and a molecular weight of 652.65 g/mol. Its IUPAC name is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid
PubChem CID118509728
Molecular FormulaC34H35F7N2O3
Molecular Weight652.65 g/mol
Exact Mass652.25
IUPAC Name2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid
SMILESCc1cc(F)ccc1-c1cc(C2CCC(C(C)C(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45)
InChIKeyCIDXHDROLDYFIS-UHFFFAOYSA-N
XLogP9.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid?
The IUPAC name of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid (CID 118509728) is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid is Cc1cc(F)ccc1-c1cc(C2CCC(C(C)C(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid?
The InChIKey is CIDXHDROLDYFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45).
What are the key properties of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid?
2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid has a molecular weight of 652.65 g/mol, XLogP of 9.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 118509728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).