methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate

C31H31ClFN5O5 — CID 134611170

About methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate

methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate (PubChem CID 134611170) has the molecular formula C31H31ClFN5O5 and a molecular weight of 608.07 g/mol. Its IUPAC name is methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
• PubChem CID: 134611170
• Molecular Formula: C31H31ClFN5O5
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.20
• IUPAC Name: methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)c(NCc2cnco2)c1
• InChI: InChI=1S/C31H31ClFN5O5/c1-41-31(40)21-6-8-27(28(13-21)35-16-24-15-34-19-43-24)36-29(39)17-38-11-9-20(10-12-38)26-3-2-4-30(37-26)42-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20,35H,9-12,16-18H2,1H3,(H,36,39)
• InChIKey: SQDAWCHNQKCMKB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

The IUPAC name of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate (CID 134611170) is methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate.

What is the SMILES notation for methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

The canonical SMILES for methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate is COC(=O)c1ccc(NC(=O)CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)c(NCc2cnco2)c1.

What is the InChIKey of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

The InChIKey is SQDAWCHNQKCMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O5/c1-41-31(40)21-6-8-27(28(13-21)35-16-24-15-34-19-43-24)36-29(39)17-38-11-9-20(10-12-38)26-3-2-4-30(37-26)42-18-22-5-7-23(32)14-25(22)33/h2-8,13-15,19-20,35H,9-12,16-18H2,1H3,(H,36,39).

What are the key properties of methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate?

methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate has a molecular weight of 608.07 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 134611170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).