2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C29H28F6N2O2 — CID 71461771

IUPAC2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(C(F)(F)F)nc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28F6N2O2/c1-17-11-13-37(14-12-17)26(21-6-10-25(36-16-21)29(33,34)35)23-9-5-20(18(2)27(38)39)15-24(23)19-3-7-22(8-4-19)28(30,31)32/h3-10,15-18,26H,11-14H2,1-2H3,(H,38,39)
InChIKeyQPHHSLBLTLBSOS-UHFFFAOYSA-N
MW550.54 g/mol
LogP7.80
Rot. Bonds6

About 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71461771) has the molecular formula C29H28F6N2O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71461771
Molecular FormulaC29H28F6N2O2
Molecular Weight550.54 g/mol
Exact Mass550.21
IUPAC Name2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(C(F)(F)F)nc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28F6N2O2/c1-17-11-13-37(14-12-17)26(21-6-10-25(36-16-21)29(33,34)35)23-9-5-20(18(2)27(38)39)15-24(23)19-3-7-22(8-4-19)28(30,31)32/h3-10,15-18,26H,11-14H2,1-2H3,(H,38,39)
InChIKeyQPHHSLBLTLBSOS-UHFFFAOYSA-N
XLogP7.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71461771) is 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC1CCN(C(c2ccc(C(F)(F)F)nc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is QPHHSLBLTLBSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O2/c1-17-11-13-37(14-12-17)26(21-6-10-25(36-16-21)29(33,34)35)23-9-5-20(18(2)27(38)39)15-24(23)19-3-7-22(8-4-19)28(30,31)32/h3-10,15-18,26H,11-14H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 550.54 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71461771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).