[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C25H27ClFN5O2 — CID 130444140

IUPAC[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC=C(c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C(CO)C3)cc21
InChIInChI=1S/C25H27ClFN5O2/c1-16(20-6-4-17(26)11-21(20)27)32-15-29-22-7-5-18(12-24(22)32)30-9-10-31(19(13-30)14-33)25(34)23-3-2-8-28-23/h4-7,11-12,15,19,23,28,33H,1-3,8-10,13-14H2/t19?,23-/m1/s1
InChIKeyOMXRUHNQSAMMJH-LEQGEALCSA-N
MW483.98 g/mol
LogP3.11
Rot. Bonds5

About [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 130444140) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID130444140
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC=C(c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C(CO)C3)cc21
InChIInChI=1S/C25H27ClFN5O2/c1-16(20-6-4-17(26)11-21(20)27)32-15-29-22-7-5-18(12-24(22)32)30-9-10-31(19(13-30)14-33)25(34)23-3-2-8-28-23/h4-7,11-12,15,19,23,28,33H,1-3,8-10,13-14H2/t19?,23-/m1/s1
InChIKeyOMXRUHNQSAMMJH-LEQGEALCSA-N
XLogP3.11
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490884
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444861
[4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 78120978
[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581669
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490887
N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]-N-methylpyrrolidine-2-carboxamide
CID 130444885
(2R)-N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 130444870
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 103840926
(1-aminocyclopentyl)-[(2R)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 123718623
[2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913741

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 130444140) is [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is C=C(c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C(CO)C3)cc21.
What is the InChIKey of [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is OMXRUHNQSAMMJH-LEQGEALCSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-16(20-6-4-17(26)11-21(20)27)32-15-29-22-7-5-18(12-24(22)32)30-9-10-31(19(13-30)14-33)25(34)23-3-2-8-28-23/h4-7,11-12,15,19,23,28,33H,1-3,8-10,13-14H2/t19?,23-/m1/s1.
What are the key properties of [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 483.98 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 130444140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).