(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid

About (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid

(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid (PubChem CID 174197506) has the molecular formula C34H35ClFN3O5 and a molecular weight of 620.12 g/mol. Its IUPAC name is (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
PubChem CID	174197506
Molecular Formula	C34H35ClFN3O5
Molecular Weight	620.12 g/mol
Exact Mass	619.22
IUPAC Name	(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
SMILES	C/C(=C\C(=O)O)c1ccc2nc(CN3CCC(Oc4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1
InChI	InChI=1S/C34H35ClFN3O5/c1-22(15-34(40)41)23-6-8-31-32(16-23)39(19-29-11-14-42-29)33(37-31)20-38-12-9-26(10-13-38)44-28-4-2-3-27(18-28)43-21-24-5-7-25(35)17-30(24)36/h2-8,15-18,26,29H,9-14,19-21H2,1H3,(H,40,41)/b22-15+/t29-/m0/s1
InChIKey	PTUMELRNSRJNQX-NKVKBKOUSA-N
XLogP	6.73
TPSA	86.05 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.12
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid (CID 174197506) is (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc2nc(CN3CCC(Oc4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

The InChIKey is PTUMELRNSRJNQX-NKVKBKOUSA-N. The full InChI is InChI=1S/C34H35ClFN3O5/c1-22(15-34(40)41)23-6-8-31-32(16-23)39(19-29-11-14-42-29)33(37-31)20-38-12-9-26(10-13-38)44-28-4-2-3-27(18-28)43-21-24-5-7-25(35)17-30(24)36/h2-8,15-18,26,29H,9-14,19-21H2,1H3,(H,40,41)/b22-15+/t29-/m0/s1.

What are the key properties of (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

(E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid has a molecular weight of 620.12 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 174197506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).