N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide

C20H20Cl2N4O2 — CID 20594430

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1C(O)CCN1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N4O2/c21-13-4-3-5-14(22)12(13)11-26-9-8-17(27)19(26)20(28)23-10-18-24-15-6-1-2-7-16(15)25-18/h1-7,17,19,27H,8-11H2,(H,23,28)(H,24,25)
InChIKeyGJWTVGMAZANQSR-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.12
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 20594430) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID20594430
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1C(O)CCN1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N4O2/c21-13-4-3-5-14(22)12(13)11-26-9-8-17(27)19(26)20(28)23-10-18-24-15-6-1-2-7-16(15)25-18/h1-7,17,19,27H,8-11H2,(H,23,28)(H,24,25)
InChIKeyGJWTVGMAZANQSR-UHFFFAOYSA-N
XLogP3.12
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[[(2S,3S)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate
CID 59977534
methyl 2-[[[1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-methyl-1H-benzimidazole-5-carboxylate
CID 20715207
(2S,3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 59036027
N-(1H-benzimidazol-2-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7546016
N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 20594444
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 59977513
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959
N-(1H-benzimidazol-2-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90609923
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 78790796
N-(1H-benzimidazol-2-ylmethyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 112791121
N-(1H-benzimidazol-2-ylmethyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609448

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 20594430) is N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1C(O)CCN1Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GJWTVGMAZANQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c21-13-4-3-5-14(22)12(13)11-26-9-8-17(27)19(26)20(28)23-10-18-24-15-6-1-2-7-16(15)25-18/h1-7,17,19,27H,8-11H2,(H,23,28)(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 20594430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).