[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone

C32H36FN5O — CID 124820679

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)c1C
InChIInChI=1S/C32H36FN5O/c1-23-7-5-11-29(24(23)2)36-17-19-37(20-18-36)32(39)25-8-6-16-35(21-25)22-31-34-28-9-3-4-10-30(28)38(31)27-14-12-26(33)13-15-27/h3-5,7,9-15,25H,6,8,16-22H2,1-2H3/t25-/m1/s1
InChIKeyKNFYZLOWBBUDMA-RUZDIDTESA-N
MW525.67 g/mol
LogP5.34
Rot. Bonds5

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 124820679) has the molecular formula C32H36FN5O and a molecular weight of 525.67 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
PubChem CID124820679
Molecular FormulaC32H36FN5O
Molecular Weight525.67 g/mol
Exact Mass525.29
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)c1C
InChIInChI=1S/C32H36FN5O/c1-23-7-5-11-29(24(23)2)36-17-19-37(20-18-36)32(39)25-8-6-16-35(21-25)22-31-34-28-9-3-4-10-30(28)38(31)27-14-12-26(33)13-15-27/h3-5,7,9-15,25H,6,8,16-22H2,1-2H3/t25-/m1/s1
InChIKeyKNFYZLOWBBUDMA-RUZDIDTESA-N
XLogP5.34
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124794977
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 124791223
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 124835639
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
[(3R)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124836329
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 124835719
[1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 124791723
[(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 124814675
(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N,N-dipropylpiperidine-3-carboxamide
CID 124808449
(3S)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124786185
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124915363

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone (CID 124820679) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is KNFYZLOWBBUDMA-RUZDIDTESA-N. The full InChI is InChI=1S/C32H36FN5O/c1-23-7-5-11-29(24(23)2)36-17-19-37(20-18-36)32(39)25-8-6-16-35(21-25)22-31-34-28-9-3-4-10-30(28)38(31)27-14-12-26(33)13-15-27/h3-5,7,9-15,25H,6,8,16-22H2,1-2H3/t25-/m1/s1.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 525.67 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3R)-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 124820679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).