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

C35H37F7N2O3 — CID 118509744

IUPAC2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid
SMILESCc1cc(F)ccc1-c1cc(C2CCC(C(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/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)
InChIKeyNXJPCNJOCJTWTO-UHFFFAOYSA-N
MW666.68 g/mol
LogP9.56
Rot. Bonds7

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

2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid (PubChem CID 118509744) has the molecular formula C35H37F7N2O3 and a molecular weight of 666.68 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid
PubChem CID118509744
Molecular FormulaC35H37F7N2O3
Molecular Weight666.68 g/mol
Exact Mass666.27
IUPAC Name2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid
SMILESCc1cc(F)ccc1-c1cc(C2CCC(C(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/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47)
InChIKeyNXJPCNJOCJTWTO-UHFFFAOYSA-N
XLogP9.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 59.56
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]-2-methylpropanoic 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]-2-methylpropanoic acid (CID 118509744) is 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic 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]-2-methylpropanoic 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]-2-methylpropanoic acid is Cc1cc(F)ccc1-c1cc(C2CCC(C(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]-2-methylpropanoic acid?
The InChIKey is NXJPCNJOCJTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F7N2O3/c1-19-13-25(36)11-12-26(19)27-17-28(20-7-9-21(10-8-20)33(4,5)31(46)47)43-18-29(27)44(6)30(45)32(2,3)22-14-23(34(37,38)39)16-24(15-22)35(40,41)42/h11-18,20-21H,7-10H2,1-6H3,(H,46,47).
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]-2-methylpropanoic acid?
2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 666.68 g/mol, XLogP of 9.56, 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]-2-methylpropanoic acid is sourced from PubChem (CID 118509744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).