N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine

C25H27ClFN5 — CID 147567986

IUPACN'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(Cn2c(NCCN)nc3c([C@@H](N)c4ccccc4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H27ClFN5/c1-15-10-17(11-16(2)22(15)27)14-32-21-13-19(26)12-20(23(29)18-6-4-3-5-7-18)24(21)31-25(32)30-9-8-28/h3-7,10-13,23H,8-9,14,28-29H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyFTYKKMKLGILVSM-QHCPKHFHSA-N
MW451.98 g/mol
LogP4.91
Rot. Bonds7

About N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine

N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine (PubChem CID 147567986) has the molecular formula C25H27ClFN5 and a molecular weight of 451.98 g/mol. Its IUPAC name is N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
PubChem CID147567986
Molecular FormulaC25H27ClFN5
Molecular Weight451.98 g/mol
Exact Mass451.19
IUPAC NameN'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(Cn2c(NCCN)nc3c([C@@H](N)c4ccccc4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H27ClFN5/c1-15-10-17(11-16(2)22(15)27)14-32-21-13-19(26)12-20(23(29)18-6-4-3-5-7-18)24(21)31-25(32)30-9-8-28/h3-7,10-13,23H,8-9,14,28-29H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyFTYKKMKLGILVSM-QHCPKHFHSA-N
XLogP4.91
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-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 N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine (CID 147567986) is N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine is Cc1cc(Cn2c(NCCN)nc3c([C@@H](N)c4ccccc4)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
The InChIKey is FTYKKMKLGILVSM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClFN5/c1-15-10-17(11-16(2)22(15)27)14-32-21-13-19(26)12-20(23(29)18-6-4-3-5-7-18)24(21)31-25(32)30-9-8-28/h3-7,10-13,23H,8-9,14,28-29H2,1-2H3,(H,30,31)/t23-/m0/s1.
What are the key properties of N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine has a molecular weight of 451.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(S)-amino(phenyl)methyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 147567986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).