4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride

C41H51ClF3N7O3 — CID 122528579

IUPAC4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1.Cl
InChIInChI=1S/C41H50F3N7O3.ClH/c1-24-20-29(38(53)46-30-13-16-32(17-14-30)51(2)3)12-18-33(24)27-8-4-25(5-9-27)21-36(48-37(52)28-10-6-26(23-45)7-11-28)39(54)47-31-15-19-34-35(22-31)50-40(49-34)41(42,43)44;/h4-5,8-9,12,15,18-20,22,26,28,30,32,36H,6-7,10-11,13-14,16-17,21,23,45H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)(H,49,50);1H/t26?,28?,30?,32?,36-;/m0./s1
InChIKeyQHQLRNCIOPERKU-BFMMPJAJSA-N
MW782.35 g/mol
LogP7.01
Rot. Bonds11

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride (PubChem CID 122528579) has the molecular formula C41H51ClF3N7O3 and a molecular weight of 782.35 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride
PubChem CID122528579
Molecular FormulaC41H51ClF3N7O3
Molecular Weight782.35 g/mol
Exact Mass781.37
IUPAC Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1.Cl
InChIInChI=1S/C41H50F3N7O3.ClH/c1-24-20-29(38(53)46-30-13-16-32(17-14-30)51(2)3)12-18-33(24)27-8-4-25(5-9-27)21-36(48-37(52)28-10-6-26(23-45)7-11-28)39(54)47-31-15-19-34-35(22-31)50-40(49-34)41(42,43)44;/h4-5,8-9,12,15,18-20,22,26,28,30,32,36H,6-7,10-11,13-14,16-17,21,23,45H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)(H,49,50);1H/t26?,28?,30?,32?,36-;/m0./s1
InChIKeyQHQLRNCIOPERKU-BFMMPJAJSA-N
XLogP7.01
TPSA145.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.35
LogP ≤ 57.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride with MolForge

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Related Compounds

6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
CID 122528280
[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
CID 122528236
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methoxybenzamide;hydrochloride
CID 122528131
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride
CID 122484110
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122528190
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-3-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122528122
tert-butyl 4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123635731
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyrazol-1-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528314

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride (CID 122528579) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride is Cc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)cc1.Cl.
What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride?
The InChIKey is QHQLRNCIOPERKU-BFMMPJAJSA-N. The full InChI is InChI=1S/C41H50F3N7O3.ClH/c1-24-20-29(38(53)46-30-13-16-32(17-14-30)51(2)3)12-18-33(24)27-8-4-25(5-9-27)21-36(48-37(52)28-10-6-26(23-45)7-11-28)39(54)47-31-15-19-34-35(22-31)50-40(49-34)41(42,43)44;/h4-5,8-9,12,15,18-20,22,26,28,30,32,36H,6-7,10-11,13-14,16-17,21,23,45H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)(H,49,50);1H/t26?,28?,30?,32?,36-;/m0./s1.
What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride?
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride has a molecular weight of 782.35 g/mol, XLogP of 7.01, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 122528579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).