cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium

C23H34FN2O+ — CID 7202066

About cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium

cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium (PubChem CID 7202066) has the molecular formula C23H34FN2O+ and a molecular weight of 373.54 g/mol. Its IUPAC name is cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium.

Molecular Properties

• Compound Name: cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
• PubChem CID: 7202066
• Molecular Formula: C23H34FN2O+
• Molecular Weight: 373.54 g/mol
• Exact Mass: 373.26
• IUPAC Name: cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
• SMILES: CC[C@H](O)C[NH+](Cc1cccn1Cc1ccccc1F)CC1CCCCC1
• InChI: InChI=1S/C23H33FN2O/c1-2-22(27)18-25(15-19-9-4-3-5-10-19)17-21-12-8-14-26(21)16-20-11-6-7-13-23(20)24/h6-8,11-14,19,22,27H,2-5,9-10,15-18H2,1H3/p+1/t22-/m0/s1
• InChIKey: MNDZKYHEXAPMHV-QFIPXVFZSA-O
• XLogP: 3.41
• TPSA: 29.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium?

The IUPAC name of cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium (CID 7202066) is cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium.

What is the SMILES notation for cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium?

The canonical SMILES for cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium is CC[C@H](O)C[NH+](Cc1cccn1Cc1ccccc1F)CC1CCCCC1.

What is the InChIKey of cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium?

The InChIKey is MNDZKYHEXAPMHV-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H33FN2O/c1-2-22(27)18-25(15-19-9-4-3-5-10-19)17-21-12-8-14-26(21)16-20-11-6-7-13-23(20)24/h6-8,11-14,19,22,27H,2-5,9-10,15-18H2,1H3/p+1/t22-/m0/s1.

What are the key properties of cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium?

cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium has a molecular weight of 373.54 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium is sourced from PubChem (CID 7202066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).