(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H44ClFN4O4 — CID 126572259

IUPAC(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H44ClFN4O4/c1-24-32(36(38(47)48)50-39(2,3)4)35(46-20-18-40(5,6)19-21-46)33(34(43-24)37-44-30-16-11-27(41)23-31(30)45-37)26-9-14-29(15-10-26)49-22-17-25-7-12-28(42)13-8-25/h7-16,23,36H,17-22H2,1-6H3,(H,44,45)(H,47,48)/t36-/m0/s1
InChIKeyLJYMBNNFBYDSNI-BHVANESWSA-N
MW699.27 g/mol
LogP9.58
Rot. Bonds10

About (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572259) has the molecular formula C40H44ClFN4O4 and a molecular weight of 699.27 g/mol. Its IUPAC name is (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126572259
Molecular FormulaC40H44ClFN4O4
Molecular Weight699.27 g/mol
Exact Mass698.30
IUPAC Name(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H44ClFN4O4/c1-24-32(36(38(47)48)50-39(2,3)4)35(46-20-18-40(5,6)19-21-46)33(34(43-24)37-44-30-16-11-27(41)23-31(30)45-37)26-9-14-29(15-10-26)49-22-17-25-7-12-28(42)13-8-25/h7-16,23,36H,17-22H2,1-6H3,(H,44,45)(H,47,48)/t36-/m0/s1
InChIKeyLJYMBNNFBYDSNI-BHVANESWSA-N
XLogP9.58
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.27
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572259) is (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LJYMBNNFBYDSNI-BHVANESWSA-N. The full InChI is InChI=1S/C40H44ClFN4O4/c1-24-32(36(38(47)48)50-39(2,3)4)35(46-20-18-40(5,6)19-21-46)33(34(43-24)37-44-30-16-11-27(41)23-31(30)45-37)26-9-14-29(15-10-26)49-22-17-25-7-12-28(42)13-8-25/h7-16,23,36H,17-22H2,1-6H3,(H,44,45)(H,47,48)/t36-/m0/s1.
What are the key properties of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 699.27 g/mol, XLogP of 9.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).