[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate

C25H25FN4O2 — CID 110168643

IUPAC[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
SMILESO.O=C(c1ccccc1)N1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN4O.H2O/c26-21-12-10-19(11-13-21)18-30-23-9-5-4-8-22(23)27-25(30)29-16-14-28(15-17-29)24(31)20-6-2-1-3-7-20;/h1-13H,14-18H2;1H2
InChIKeyRXLWKWSTBOMNGS-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.36
Rot. Bonds4

About [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate

[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate (PubChem CID 110168643) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate.

Molecular Properties

Compound Name[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
PubChem CID110168643
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
SMILESO.O=C(c1ccccc1)N1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN4O.H2O/c26-21-12-10-19(11-13-21)18-30-23-9-5-4-8-22(23)27-25(30)29-16-14-28(15-17-29)24(31)20-6-2-1-3-7-20;/h1-13H,14-18H2;1H2
InChIKeyRXLWKWSTBOMNGS-UHFFFAOYSA-N
XLogP3.36
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]benzamide
CID 90040249
1-benzyl-3-[4-(3-fluorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837506
[4-(1-benzylbenzimidazol-2-yl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 46375672
[4-(1-benzylbenzimidazol-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 46375652
4-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 53070039
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 8967221
4-benzyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021557
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 20882882
N'-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 45272890
1-benzyl-3-[4-(3-chlorobenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837505
tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
CID 97177035

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate?
The IUPAC name of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate (CID 110168643) is [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate.
What is the SMILES notation for [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate?
The canonical SMILES for [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate is O.O=C(c1ccccc1)N1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate?
The InChIKey is RXLWKWSTBOMNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O.H2O/c26-21-12-10-19(11-13-21)18-30-23-9-5-4-8-22(23)27-25(30)29-16-14-28(15-17-29)24(31)20-6-2-1-3-7-20;/h1-13H,14-18H2;1H2.
What are the key properties of [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate?
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate has a molecular weight of 432.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate is sourced from PubChem (CID 110168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).