[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C26H32ClN5O — CID 67099396

IUPAC[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)C2)CC1
InChIInChI=1S/C26H32ClN5O/c1-18(2)30-12-14-31(15-13-30)26(33)19-6-5-11-32(17-19)20-9-10-22(27)21(16-20)25-28-23-7-3-4-8-24(23)29-25/h3-4,7-10,16,18-19H,5-6,11-15,17H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeyYMMPTRFQHSTQQB-LJQANCHMSA-N
MW466.03 g/mol
LogP4.65
Rot. Bonds4

About [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 67099396) has the molecular formula C26H32ClN5O and a molecular weight of 466.03 g/mol. Its IUPAC name is [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID67099396
Molecular FormulaC26H32ClN5O
Molecular Weight466.03 g/mol
Exact Mass465.23
IUPAC Name[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)C2)CC1
InChIInChI=1S/C26H32ClN5O/c1-18(2)30-12-14-31(15-13-30)26(33)19-6-5-11-32(17-19)20-9-10-22(27)21(16-20)25-28-23-7-3-4-8-24(23)29-25/h3-4,7-10,16,18-19H,5-6,11-15,17H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeyYMMPTRFQHSTQQB-LJQANCHMSA-N
XLogP4.65
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
[1-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 66977599
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
CID 66977468
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
[1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone;[1-[4-chloro-3-(3H-indol-2-yl)phenyl]piperidin-4-yl]-(1,4-diazepan-1-yl)methanone;[1-[4-chloro-3-(3H-indol-2-yl)phenyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone;[1-[4-fluoro-3-(1-methylbenzimidazol-2-yl)phenyl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
CID 160932522
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
CID 143816258
2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 67099396) is [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)C2)CC1.
What is the InChIKey of [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is YMMPTRFQHSTQQB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32ClN5O/c1-18(2)30-12-14-31(15-13-30)26(33)19-6-5-11-32(17-19)20-9-10-22(27)21(16-20)25-28-23-7-3-4-8-24(23)29-25/h3-4,7-10,16,18-19H,5-6,11-15,17H2,1-2H3,(H,28,29)/t19-/m1/s1.
What are the key properties of [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 466.03 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 67099396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).