2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid

C34H35F7N2O3 — CID 118509847

IUPAC2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)nc(C)c1N(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)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(H,44,45)
InChIKeyQELSZNTVWCMLRF-UHFFFAOYSA-N
MW652.65 g/mol
LogP9.23
Rot. Bonds7

About 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 118509847) 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)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid
PubChem CID118509847
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)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid
SMILESCc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)nc(C)c1N(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)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(H,44,45)
InChIKeyQELSZNTVWCMLRF-UHFFFAOYSA-N
XLogP9.23
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 ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 118509743
CID 118509743
CID 118509836
CID 118509836
CID 118509728
CID 118509728
CID 118509729
CID 118509729
CID 118509731
CID 118509731
CID 118509733
CID 118509733
CID 118509739
CID 118509739
CID 118509744
CID 118509744
CID 118509748
CID 118509748
CID 118509826
CID 118509826
CID 118509837
CID 118509837
CID 118509840
CID 118509840

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)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid (CID 118509847) is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid is Cc1cc(F)ccc1-c1cc(C2CCC(CC(=O)O)CC2)nc(C)c1N(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)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid?
The InChIKey is QELSZNTVWCMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-17-28(21-8-6-20(7-9-21)13-29(44)45)42-19(2)30(27)43(5)31(46)32(3,4)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-12,14-17,20-21H,6-9,13H2,1-5H3,(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)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid?
2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 652.65 g/mol, XLogP of 9.23, 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)-6-methyl-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118509847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).