(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine

C24H31ClFN5 — CID 147362164

IUPAC(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine
SMILESCCC[C@H](N)c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C24H31ClFN5/c1-4-5-20(27)19-12-18(25)13-21-23(19)29-24(30-8-6-28-7-9-30)31(21)14-17-10-15(2)22(26)16(3)11-17/h10-13,20,28H,4-9,14,27H2,1-3H3/t20-/m0/s1
InChIKeyDHLZYTOJDRPPMN-FQEVSTJZSA-N
MW444.00 g/mol
LogP4.70
Rot. Bonds6

About (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine

(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine (PubChem CID 147362164) has the molecular formula C24H31ClFN5 and a molecular weight of 444.00 g/mol. Its IUPAC name is (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine
PubChem CID147362164
Molecular FormulaC24H31ClFN5
Molecular Weight444.00 g/mol
Exact Mass443.23
IUPAC Name(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine
SMILESCCC[C@H](N)c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C24H31ClFN5/c1-4-5-20(27)19-12-18(25)13-21-23(19)29-24(30-8-6-28-7-9-30)31(21)14-17-10-15(2)22(26)16(3)11-17/h10-13,20,28H,4-9,14,27H2,1-3H3/t20-/m0/s1
InChIKeyDHLZYTOJDRPPMN-FQEVSTJZSA-N
XLogP4.70
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tecastemizole
CID 123618
SOS1 activator 1
CID 134814234
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
CID 134814238
6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814239
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814241
5-Chloro-1-(phenylmethyl)-2-piperazin-1-ylbenzimidazole
CID 10806082
2-(4-Chloro-2-fluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114286
SOS1 activator 2
CID 134814235
6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814236
1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
CID 134814237
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814240
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814242

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine?
The IUPAC name of (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine (CID 147362164) is (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine is CCC[C@H](N)c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine?
The InChIKey is DHLZYTOJDRPPMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31ClFN5/c1-4-5-20(27)19-12-18(25)13-21-23(19)29-24(30-8-6-28-7-9-30)31(21)14-17-10-15(2)22(26)16(3)11-17/h10-13,20,28H,4-9,14,27H2,1-3H3/t20-/m0/s1.
What are the key properties of (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine?
(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine has a molecular weight of 444.00 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]butan-1-amine is sourced from PubChem (CID 147362164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).