methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate

C31H29ClFN5O4 — CID 134611158

IUPACmethyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C31H29ClFN5O4/c1-40-31(39)21-6-8-27-28(13-21)38(16-24-15-34-19-42-24)29(35-27)17-37-11-9-20(10-12-37)26-3-2-4-30(36-26)41-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20H,9-12,16-18H2,1H3
InChIKeyCNMPOHQFAAERHG-UHFFFAOYSA-N
MW590.06 g/mol
LogP6.01
Rot. Bonds9

About methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 134611158) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
PubChem CID134611158
Molecular FormulaC31H29ClFN5O4
Molecular Weight590.06 g/mol
Exact Mass589.19
IUPAC Namemethyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnco3)c2c1
InChIInChI=1S/C31H29ClFN5O4/c1-40-31(39)21-6-8-27-28(13-21)38(16-24-15-34-19-42-24)29(35-27)17-37-11-9-20(10-12-37)26-3-2-4-30(36-26)41-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20H,9-12,16-18H2,1H3
InChIKeyCNMPOHQFAAERHG-UHFFFAOYSA-N
XLogP6.01
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 134611158) is methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(Cc3cnco3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is CNMPOHQFAAERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-40-31(39)21-6-8-27-28(13-21)38(16-24-15-34-19-42-24)29(35-27)17-37-11-9-20(10-12-37)26-3-2-4-30(36-26)41-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20H,9-12,16-18H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 590.06 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 134611158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).