N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C22H23ClFN5O2 — CID 45224119

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIInChI=1S/C22H23ClFN5O2/c1-28(13-20-26-17-6-5-15(23)10-18(17)27-20)21(30)11-19-22(31)25-7-8-29(19)12-14-3-2-4-16(24)9-14/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,25,31)(H,26,27)
InChIKeyVHSYKTWXCYMHSE-UHFFFAOYSA-N
MW443.91 g/mol
LogP2.70
Rot. Bonds6

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 45224119) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID45224119
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIInChI=1S/C22H23ClFN5O2/c1-28(13-20-26-17-6-5-15(23)10-18(17)27-20)21(30)11-19-22(31)25-7-8-29(19)12-14-3-2-4-16(24)9-14/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,25,31)(H,26,27)
InChIKeyVHSYKTWXCYMHSE-UHFFFAOYSA-N
XLogP2.70
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45180085
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
CID 42195163
N-[2-(dimethylamino)ethyl]-2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95725614
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-[(3S)-pyrrolidin-3-yl]acetamide
CID 125174045
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45169642
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide
CID 45193459
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
CID 45223185
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-methylcyclobutyl)acetamide
CID 46970496

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 45224119) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is VHSYKTWXCYMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-28(13-20-26-17-6-5-15(23)10-18(17)27-20)21(30)11-19-22(31)25-7-8-29(19)12-14-3-2-4-16(24)9-14/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,25,31)(H,26,27).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 443.91 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 45224119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).