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

C27H29ClFN5 — CID 153290704

IUPAC(S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c([C@@H](N)c4ccccc4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C27H29ClFN5/c1-17-12-19(13-18(2)24(17)29)16-34-23-15-21(28)14-22(25(30)20-6-4-3-5-7-20)26(23)32-27(34)33-10-8-31-9-11-33/h3-7,12-15,25,31H,8-11,16,30H2,1-2H3/t25-/m0/s1
InChIKeyXTCTTZPYJFWCNN-VWLOTQADSA-N
MW478.02 g/mol
LogP4.95
Rot. Bonds5

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

(S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine (PubChem CID 153290704) has the molecular formula C27H29ClFN5 and a molecular weight of 478.02 g/mol. Its IUPAC name is (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine.

Molecular Properties

Compound Name(S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine
PubChem CID153290704
Molecular FormulaC27H29ClFN5
Molecular Weight478.02 g/mol
Exact Mass477.21
IUPAC Name(S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c([C@@H](N)c4ccccc4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C27H29ClFN5/c1-17-12-19(13-18(2)24(17)29)16-34-23-15-21(28)14-22(25(30)20-6-4-3-5-7-20)26(23)32-27(34)33-10-8-31-9-11-33/h3-7,12-15,25,31H,8-11,16,30H2,1-2H3/t25-/m0/s1
InChIKeyXTCTTZPYJFWCNN-VWLOTQADSA-N
XLogP4.95
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Tecastemizole
CID 123618
1-(3,4-Dichlorobenzyl)-7-Phenyl-1h-Benzimidazol-2-Amine
CID 42627579
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-chlorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1H-benzimidazole
CID 25058425
2-(4-Chloro-2-fluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114286
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

Frequently Asked Questions

What is the IUPAC name of (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine?
The IUPAC name of (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine (CID 153290704) is (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine.
What is the SMILES notation for (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine?
The canonical SMILES for (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine is Cc1cc(Cn2c(N3CCNCC3)nc3c([C@@H](N)c4ccccc4)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine?
The InChIKey is XTCTTZPYJFWCNN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClFN5/c1-17-12-19(13-18(2)24(17)29)16-34-23-15-21(28)14-22(25(30)20-6-4-3-5-7-20)26(23)32-27(34)33-10-8-31-9-11-33/h3-7,12-15,25,31H,8-11,16,30H2,1-2H3/t25-/m0/s1.
What are the key properties of (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine?
(S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine has a molecular weight of 478.02 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-phenylmethanamine is sourced from PubChem (CID 153290704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).