2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide

C32H32ClF2N5O4 — CID 167010098

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(/C(N)=N/O)c(F)cc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C32H32ClF2N5O4/c1-32(23-6-5-19(33)13-25(23)35)43-28-4-2-3-21(30(28)44-32)18-7-10-39(11-8-18)17-29-37-26-14-22(31(36)38-41)24(34)15-27(26)40(29)16-20-9-12-42-20/h2-6,13-15,18,20,41H,7-12,16-17H2,1H3,(H2,36,38)/t20-,32?/m0/s1
InChIKeyPPWPGBPVDPRMLJ-QIFAOCFZSA-N
MW624.09 g/mol
LogP5.88
Rot. Bonds7

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide (PubChem CID 167010098) has the molecular formula C32H32ClF2N5O4 and a molecular weight of 624.09 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
PubChem CID167010098
Molecular FormulaC32H32ClF2N5O4
Molecular Weight624.09 g/mol
Exact Mass623.21
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(/C(N)=N/O)c(F)cc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C32H32ClF2N5O4/c1-32(23-6-5-19(33)13-25(23)35)43-28-4-2-3-21(30(28)44-32)18-7-10-39(11-8-18)17-29-37-26-14-22(31(36)38-41)24(34)15-27(26)40(29)16-20-9-12-42-20/h2-6,13-15,18,20,41H,7-12,16-17H2,1H3,(H2,36,38)/t20-,32?/m0/s1
InChIKeyPPWPGBPVDPRMLJ-QIFAOCFZSA-N
XLogP5.88
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 167011425
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 169090666
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazine-3-carbonitrile
CID 170428383
5-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1,2-oxazol-3-one
CID 167010073
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(difluoromethyl)-1,2,4-oxadiazole
CID 169090700
1-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propane-1,3-diol
CID 174191382
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167011211
3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide
CID 169090581
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-methoxy-6-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587760
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide
CID 168875155

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide (CID 167010098) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(/C(N)=N/O)c(F)cc5n4C[C@@H]4CCO4)CC3)c2O1.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?
The InChIKey is PPWPGBPVDPRMLJ-QIFAOCFZSA-N. The full InChI is InChI=1S/C32H32ClF2N5O4/c1-32(23-6-5-19(33)13-25(23)35)43-28-4-2-3-21(30(28)44-32)18-7-10-39(11-8-18)17-29-37-26-14-22(31(36)38-41)24(34)15-27(26)40(29)16-20-9-12-42-20/h2-6,13-15,18,20,41H,7-12,16-17H2,1H3,(H2,36,38)/t20-,32?/m0/s1.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide has a molecular weight of 624.09 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide is sourced from PubChem (CID 167010098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).