4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid

C34H37BrF6N6O6 — CID 123608534

IUPAC4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(F)(F)C(=O)O)n3)cc2)CC1
InChIInChI=1S/C34H37BrF6N6O6/c1-31(2,3)53-30(52)42-17-19-4-8-21(9-5-19)26(48)44-24(16-18-6-12-22(35)13-7-18)27(49)43-23-14-10-20(11-15-23)25-45-28(47-46-25)32(36,37)34(40,41)33(38,39)29(50)51/h6-7,10-15,19,21,24H,4-5,8-9,16-17H2,1-3H3,(H,42,52)(H,43,49)(H,44,48)(H,50,51)(H,45,46,47)
InChIKeyMTFXISTVNAJJPG-UHFFFAOYSA-N
MW819.60 g/mol
LogP6.68
Rot. Bonds13

About 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid

4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid (PubChem CID 123608534) has the molecular formula C34H37BrF6N6O6 and a molecular weight of 819.60 g/mol. Its IUPAC name is 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid.

Molecular Properties

Compound Name4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid
PubChem CID123608534
Molecular FormulaC34H37BrF6N6O6
Molecular Weight819.60 g/mol
Exact Mass818.19
IUPAC Name4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(F)(F)C(=O)O)n3)cc2)CC1
InChIInChI=1S/C34H37BrF6N6O6/c1-31(2,3)53-30(52)42-17-19-4-8-21(9-5-19)26(48)44-24(16-18-6-12-22(35)13-7-18)27(49)43-23-14-10-20(11-15-23)25-45-28(47-46-25)32(36,37)34(40,41)33(38,39)29(50)51/h6-7,10-15,19,21,24H,4-5,8-9,16-17H2,1-3H3,(H,42,52)(H,43,49)(H,44,48)(H,50,51)(H,45,46,47)
InChIKeyMTFXISTVNAJJPG-UHFFFAOYSA-N
XLogP6.68
TPSA175.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.60
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid 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

4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid
CID 122528276
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
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[2-methyl-4-[(1-methylpiperidin-4-yl)methylcarbamoyl]phenyl]phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid;hydrochloride
CID 122528573
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-[5-[1,1,2,2-tetrafluoro-3-(methylamino)-3-oxopropyl]-1H-1,2,4-triazol-3-yl]anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528313
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
tert-butyl N-[[4-[[(2S)-1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579630

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid?
The IUPAC name of 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid (CID 123608534) is 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid.
What is the SMILES notation for 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid?
The canonical SMILES for 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3n[nH]c(C(F)(F)C(F)(F)C(F)(F)C(=O)O)n3)cc2)CC1.
What is the InChIKey of 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid?
The InChIKey is MTFXISTVNAJJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrF6N6O6/c1-31(2,3)53-30(52)42-17-19-4-8-21(9-5-19)26(48)44-24(16-18-6-12-22(35)13-7-18)27(49)43-23-14-10-20(11-15-23)25-45-28(47-46-25)32(36,37)34(40,41)33(38,39)29(50)51/h6-7,10-15,19,21,24H,4-5,8-9,16-17H2,1-3H3,(H,42,52)(H,43,49)(H,44,48)(H,50,51)(H,45,46,47).
What are the key properties of 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid?
4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid has a molecular weight of 819.60 g/mol, XLogP of 6.68, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid is sourced from PubChem (CID 123608534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).