N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide

C32H35ClFN5O3 — CID 170427951

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide (PubChem CID 170427951) has the molecular formula C32H35ClFN5O3 and a molecular weight of 592.12 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide
• PubChem CID: 170427951
• Molecular Formula: C32H35ClFN5O3
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.24
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide
• SMILES: CCC(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1
• InChI: InChI=1S/C32H35ClFN5O3/c1-2-31(40)35-24-8-9-29-28(17-24)36-30(39(29)18-25-12-15-41-25)19-38-13-10-21(11-14-38)27-4-3-5-32(37-27)42-20-22-6-7-23(33)16-26(22)34/h3-9,16-17,21,25H,2,10-15,18-20H2,1H3,(H,35,40)
• InChIKey: LETGXUUKOHYSBM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide (CID 170427951) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide.

What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide?

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide is CCC(=O)Nc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1.

What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide?

The InChIKey is LETGXUUKOHYSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O3/c1-2-31(40)35-24-8-9-29-28(17-24)36-30(39(29)18-25-12-15-41-25)19-38-13-10-21(11-14-38)27-4-3-5-32(37-27)42-20-22-6-7-23(33)16-26(22)34/h3-9,16-17,21,25H,2,10-15,18-20H2,1H3,(H,35,40).

What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide has a molecular weight of 592.12 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]propanamide is sourced from PubChem (CID 170427951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).