(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H28ClN3O3 — CID 155523054

IUPAC(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2nc(-c3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(Cl)cc4)c3C)[nH]c2c1
InChIInChI=1S/C27H28ClN3O3/c1-14-7-12-19-20(13-14)31-25(30-19)23-15(2)21(17-8-10-18(28)11-9-17)22(16(3)29-23)24(26(32)33)34-27(4,5)6/h7-13,24H,1-6H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyDXQYCJCIAPBCKF-DEOSSOPVSA-N
MW477.99 g/mol
LogP6.81
Rot. Bonds5

About (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155523054) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155523054
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2nc(-c3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(Cl)cc4)c3C)[nH]c2c1
InChIInChI=1S/C27H28ClN3O3/c1-14-7-12-19-20(13-14)31-25(30-19)23-15(2)21(17-8-10-18(28)11-9-17)22(16(3)29-23)24(26(32)33)34-27(4,5)6/h7-13,24H,1-6H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyDXQYCJCIAPBCKF-DEOSSOPVSA-N
XLogP6.81
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155523054) is (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc2nc(-c3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(Cl)cc4)c3C)[nH]c2c1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DXQYCJCIAPBCKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-14-7-12-19-20(13-14)31-25(30-19)23-15(2)21(17-8-10-18(28)11-9-17)22(16(3)29-23)24(26(32)33)34-27(4,5)6/h7-13,24H,1-6H3,(H,30,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 477.99 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).