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

C23H29ClFN5 — CID 153290566

IUPAC(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine
SMILESCC[C@H](N)c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C23H29ClFN5/c1-4-19(26)18-11-17(24)12-20-22(18)28-23(29-7-5-27-6-8-29)30(20)13-16-9-14(2)21(25)15(3)10-16/h9-12,19,27H,4-8,13,26H2,1-3H3/t19-/m0/s1
InChIKeyGZXWWDYJNOZZIH-IBGZPJMESA-N
MW429.97 g/mol
LogP4.31
Rot. Bonds5

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

(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine (PubChem CID 153290566) has the molecular formula C23H29ClFN5 and a molecular weight of 429.97 g/mol. Its IUPAC name is (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine
PubChem CID153290566
Molecular FormulaC23H29ClFN5
Molecular Weight429.97 g/mol
Exact Mass429.21
IUPAC Name(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine
SMILESCC[C@H](N)c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C23H29ClFN5/c1-4-19(26)18-11-17(24)12-20-22(18)28-23(29-7-5-27-6-8-29)30(20)13-16-9-14(2)21(25)15(3)10-16/h9-12,19,27H,4-8,13,26H2,1-3H3/t19-/m0/s1
InChIKeyGZXWWDYJNOZZIH-IBGZPJMESA-N
XLogP4.31
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]propan-1-amine?
The IUPAC name of (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine (CID 153290566) is (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-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]propan-1-amine?
The canonical SMILES for (1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine is CC[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]propan-1-amine?
The InChIKey is GZXWWDYJNOZZIH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29ClFN5/c1-4-19(26)18-11-17(24)12-20-22(18)28-23(29-7-5-27-6-8-29)30(20)13-16-9-14(2)21(25)15(3)10-16/h9-12,19,27H,4-8,13,26H2,1-3H3/t19-/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]propan-1-amine?
(1S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]propan-1-amine has a molecular weight of 429.97 g/mol, XLogP of 4.31, 5 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]propan-1-amine is sourced from PubChem (CID 153290566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).