3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide

C22H22Cl2N4O3 — CID 10434419

IUPAC3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1Cl
InChIInChI=1S/C22H22Cl2N4O3/c1-31-12-15-3-2-8-28(15)22(30)16-6-4-13(9-17(16)24)21(29)25-11-20-26-18-7-5-14(23)10-19(18)27-20/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKeyMBNHPMURMAASQJ-HNNXBMFYSA-N
MW461.35 g/mol
LogP4.05
Rot. Bonds6

About 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide

3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 10434419) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
PubChem CID10434419
Molecular FormulaC22H22Cl2N4O3
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC Name3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCOC[C@@H]1CCCN1C(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1Cl
InChIInChI=1S/C22H22Cl2N4O3/c1-31-12-15-3-2-8-28(15)22(30)16-6-4-13(9-17(16)24)21(29)25-11-20-26-18-7-5-14(23)10-19(18)27-20/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1
InChIKeyMBNHPMURMAASQJ-HNNXBMFYSA-N
XLogP4.05
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide
CID 10252153
[2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 67553132
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
CID 59655302
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
CID 59655135
[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 59796571
[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazolin-7-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 68935898
tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
CID 59655103
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]oxane-2-carboxamide
CID 118795559
(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
CID 69315326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide (CID 10434419) is 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide is COC[C@@H]1CCCN1C(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is MBNHPMURMAASQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-31-12-15-3-2-8-28(15)22(30)16-6-4-13(9-17(16)24)21(29)25-11-20-26-18-7-5-14(23)10-19(18)27-20/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1.
What are the key properties of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide?
3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 461.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 10434419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).