6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole

C25H29ClFN5 — CID 134814238

IUPAC6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(C4=CCNCC4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H29ClFN5/c1-16-11-18(12-17(2)23(16)27)15-32-22-14-20(26)13-21(19-3-5-28-6-4-19)24(22)30-25(32)31-9-7-29-8-10-31/h3,11-14,28-29H,4-10,15H2,1-2H3
InChIKeyAICGXPKTEXWHDK-UHFFFAOYSA-N
MW453.99 g/mol
LogP4.28
Rot. Bonds4

About 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole (PubChem CID 134814238) has the molecular formula C25H29ClFN5 and a molecular weight of 453.99 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole
PubChem CID134814238
Molecular FormulaC25H29ClFN5
Molecular Weight453.99 g/mol
Exact Mass453.21
IUPAC Name6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(C4=CCNCC4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H29ClFN5/c1-16-11-18(12-17(2)23(16)27)15-32-22-14-20(26)13-21(19-3-5-28-6-4-19)24(22)30-25(32)31-9-7-29-8-10-31/h3,11-14,28-29H,4-10,15H2,1-2H3
InChIKeyAICGXPKTEXWHDK-UHFFFAOYSA-N
XLogP4.28
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole?
The IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole (CID 134814238) is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole.
What is the SMILES notation for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole?
The canonical SMILES for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole is Cc1cc(Cn2c(N3CCNCC3)nc3c(C4=CCNCC4)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole?
The InChIKey is AICGXPKTEXWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5/c1-16-11-18(12-17(2)23(16)27)15-32-22-14-20(26)13-21(19-3-5-28-6-4-19)24(22)30-25(32)31-9-7-29-8-10-31/h3,11-14,28-29H,4-10,15H2,1-2H3.
What are the key properties of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole?
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole has a molecular weight of 453.99 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole is sourced from PubChem (CID 134814238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).