1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone

C30H27ClFN5O3 — CID 166114030

About 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone

1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone (PubChem CID 166114030) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone
• PubChem CID: 166114030
• Molecular Formula: C30H27ClFN5O3
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2nc(CN3CCC(c4cc(COc5ccc(Cl)cc5F)ccn4)C3)n(Cc3ncco3)c2c1
• InChI: InChI=1S/C30H27ClFN5O3/c1-19(38)21-2-4-25-27(13-21)37(17-30-34-9-11-39-30)29(35-25)16-36-10-7-22(15-36)26-12-20(6-8-33-26)18-40-28-5-3-23(31)14-24(28)32/h2-6,8-9,11-14,22H,7,10,15-18H2,1H3
• InChIKey: VZSRMMLDOPJADM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

The IUPAC name of 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone (CID 166114030) is 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(CN3CCC(c4cc(COc5ccc(Cl)cc5F)ccn4)C3)n(Cc3ncco3)c2c1.

What is the InChIKey of 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

The InChIKey is VZSRMMLDOPJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-19(38)21-2-4-25-27(13-21)37(17-30-34-9-11-39-30)29(35-25)16-36-10-7-22(15-36)26-12-20(6-8-33-26)18-40-28-5-3-23(31)14-24(28)32/h2-6,8-9,11-14,22H,7,10,15-18H2,1H3.

What are the key properties of 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone?

1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone has a molecular weight of 560.03 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 166114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).