2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C31H40N2O3 — CID 142398821

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1ncc(-c2ccccc2-c2ccccc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H30N2O2.C4H10O/c1-19-23(17-25(30)31)26(29-15-13-27(2,3)14-16-29)24(18-28-19)22-12-8-7-11-21(22)20-9-5-4-6-10-20;1-4(2,3)5/h4-12,18H,13-17H2,1-3H3,(H,30,31);5H,1-3H3
InChIKeyKCBRRWXDZNSNLC-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.75
Rot. Bonds5

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398821) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID142398821
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1ncc(-c2ccccc2-c2ccccc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H30N2O2.C4H10O/c1-19-23(17-25(30)31)26(29-15-13-27(2,3)14-16-29)24(18-28-19)22-12-8-7-11-21(22)20-9-5-4-6-10-20;1-4(2,3)5/h4-12,18H,13-17H2,1-3H3,(H,30,31);5H,1-3H3
InChIKeyKCBRRWXDZNSNLC-UHFFFAOYSA-N
XLogP6.75
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398821) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ncc(-c2ccccc2-c2ccccc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is KCBRRWXDZNSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C4H10O/c1-19-23(17-25(30)31)26(29-15-13-27(2,3)14-16-29)24(18-28-19)22-12-8-7-11-21(22)20-9-5-4-6-10-20;1-4(2,3)5/h4-12,18H,13-17H2,1-3H3,(H,30,31);5H,1-3H3.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 488.67 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).