4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride

C37H43ClF3N9O3 — CID 122528310

IUPAC4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)NC4CCNCC4)c(C(F)(F)F)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C37H42F3N9O3.ClH/c38-37(39,40)31-20-27(11-14-30(31)35(51)43-29-15-17-42-18-16-29)24-5-1-22(2-6-24)19-32(45-34(50)26-7-3-23(21-41)4-8-26)36(52)44-28-12-9-25(10-13-28)33-46-48-49-47-33;/h1-2,5-6,9-14,20,23,26,29,32,42H,3-4,7-8,15-19,21,41H2,(H,43,51)(H,44,52)(H,45,50)(H,46,47,48,49);1H/t23?,26?,32-;/m0./s1
InChIKeyDWRUCJCWROFSCR-WBJUUPGCSA-N
MW754.26 g/mol
LogP4.89
Rot. Bonds11

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 122528310) has the molecular formula C37H43ClF3N9O3 and a molecular weight of 754.26 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride
PubChem CID122528310
Molecular FormulaC37H43ClF3N9O3
Molecular Weight754.26 g/mol
Exact Mass753.31
IUPAC Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)NC4CCNCC4)c(C(F)(F)F)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C37H42F3N9O3.ClH/c38-37(39,40)31-20-27(11-14-30(31)35(51)43-29-15-17-42-18-16-29)24-5-1-22(2-6-24)19-32(45-34(50)26-7-3-23(21-41)4-8-26)36(52)44-28-12-9-25(10-13-28)33-46-48-49-47-33;/h1-2,5-6,9-14,20,23,26,29,32,42H,3-4,7-8,15-19,21,41H2,(H,43,51)(H,44,52)(H,45,50)(H,46,47,48,49);1H/t23?,26?,32-;/m0./s1
InChIKeyDWRUCJCWROFSCR-WBJUUPGCSA-N
XLogP4.89
TPSA179.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.26
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride 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

2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 122462061
3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
CID 123937500
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
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 122528441
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 122528449
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
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123225133
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-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3,5-dimethoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528286
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-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459868

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride (CID 122528310) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride is Cl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)NC4CCNCC4)c(C(F)(F)F)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is DWRUCJCWROFSCR-WBJUUPGCSA-N. The full InChI is InChI=1S/C37H42F3N9O3.ClH/c38-37(39,40)31-20-27(11-14-30(31)35(51)43-29-15-17-42-18-16-29)24-5-1-22(2-6-24)19-32(45-34(50)26-7-3-23(21-41)4-8-26)36(52)44-28-12-9-25(10-13-28)33-46-48-49-47-33;/h1-2,5-6,9-14,20,23,26,29,32,42H,3-4,7-8,15-19,21,41H2,(H,43,51)(H,44,52)(H,45,50)(H,46,47,48,49);1H/t23?,26?,32-;/m0./s1.
What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride?
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 754.26 g/mol, XLogP of 4.89, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 122528310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).