[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone

C27H28FN5O — CID 44783551

IUPAC[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)C(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C27H28FN5O/c1-31(2)22-13-9-20(10-14-22)27(34)33-16-15-32(17-19-7-11-21(28)12-8-19)25(18-33)26-29-23-5-3-4-6-24(23)30-26/h3-14,25H,15-18H2,1-2H3,(H,29,30)
InChIKeyDVOVFHSQMLVZEF-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.47
Rot. Bonds5

About [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone

[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 44783551) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID44783551
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)C(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C27H28FN5O/c1-31(2)22-13-9-20(10-14-22)27(34)33-16-15-32(17-19-7-11-21(28)12-8-19)25(18-33)26-29-23-5-3-4-6-24(23)30-26/h3-14,25H,15-18H2,1-2H3,(H,29,30)
InChIKeyDVOVFHSQMLVZEF-UHFFFAOYSA-N
XLogP4.47
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 44783551) is [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)C(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is DVOVFHSQMLVZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-31(2)22-13-9-20(10-14-22)27(34)33-16-15-32(17-19-7-11-21(28)12-8-19)25(18-33)26-29-23-5-3-4-6-24(23)30-26/h3-14,25H,15-18H2,1-2H3,(H,29,30).
What are the key properties of [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone?
[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 457.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 44783551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).