benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride

C67H70BrCl3F5N7O11 — CID 158139436

IUPACbenzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride
SMILESCC(C)Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl.CNC(=O)C(CC(=O)c1ccc(OC(C)C)c(Cl)c1)Cc1cnc(-c2ccccc2)[nH]1.COC(=O)[C@@H](C)CC(=O)CBr.C[C@@H](Cc1cnc(-c2ccccc2)[nH]1)C(=O)O.Cl.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C24H26ClN3O3.C16H10ClF5O3.C13H14N2O2.C7H11BrO3.C7H8N2.ClH/c1-15(2)31-22-10-9-17(12-20(22)25)21(29)13-18(24(30)26-3)11-19-14-27-23(28-19)16-7-5-4-6-8-16;1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22;1-9(13(16)17)7-11-8-14-12(15-11)10-5-3-2-4-6-10;1-5(7(10)11-2)3-6(9)4-8;8-7(9)6-4-2-1-3-5-6;/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,26,30)(H,27,28);3-6H,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);5H,3-4H2,1-2H3;1-5H,(H3,8,9);1H/t;;9-;5-;;/m..00../s1
InChIKeyPQUGVDDHPHGEGV-DHRJDYNCSA-N
MW1430.59 g/mol
LogP14.62
Rot. Bonds22

About benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride

benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride (PubChem CID 158139436) has the molecular formula C67H70BrCl3F5N7O11 and a molecular weight of 1430.59 g/mol. Its IUPAC name is benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride.

Molecular Properties

Compound Namebenzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride
PubChem CID158139436
Molecular FormulaC67H70BrCl3F5N7O11
Molecular Weight1430.59 g/mol
Exact Mass1427.33
IUPAC Namebenzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride
SMILESCC(C)Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl.CNC(=O)C(CC(=O)c1ccc(OC(C)C)c(Cl)c1)Cc1cnc(-c2ccccc2)[nH]1.COC(=O)[C@@H](C)CC(=O)CBr.C[C@@H](Cc1cnc(-c2ccccc2)[nH]1)C(=O)O.Cl.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C24H26ClN3O3.C16H10ClF5O3.C13H14N2O2.C7H11BrO3.C7H8N2.ClH/c1-15(2)31-22-10-9-17(12-20(22)25)21(29)13-18(24(30)26-3)11-19-14-27-23(28-19)16-7-5-4-6-8-16;1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22;1-9(13(16)17)7-11-8-14-12(15-11)10-5-3-2-4-6-10;1-5(7(10)11-2)3-6(9)4-8;8-7(9)6-4-2-1-3-5-6;/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,26,30)(H,27,28);3-6H,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);5H,3-4H2,1-2H3;1-5H,(H3,8,9);1H/t;;9-;5-;;/m..00../s1
InChIKeyPQUGVDDHPHGEGV-DHRJDYNCSA-N
XLogP14.62
TPSA278.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.59
LogP ≤ 514.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride?
The IUPAC name of benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride (CID 158139436) is benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride.
What is the SMILES notation for benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride?
The canonical SMILES for benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride is CC(C)Oc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1Cl.CNC(=O)C(CC(=O)c1ccc(OC(C)C)c(Cl)c1)Cc1cnc(-c2ccccc2)[nH]1.COC(=O)[C@@H](C)CC(=O)CBr.C[C@@H](Cc1cnc(-c2ccccc2)[nH]1)C(=O)O.Cl.[H]/N=C(\N)c1ccccc1.
What is the InChIKey of benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride?
The InChIKey is PQUGVDDHPHGEGV-DHRJDYNCSA-N. The full InChI is InChI=1S/C24H26ClN3O3.C16H10ClF5O3.C13H14N2O2.C7H11BrO3.C7H8N2.ClH/c1-15(2)31-22-10-9-17(12-20(22)25)21(29)13-18(24(30)26-3)11-19-14-27-23(28-19)16-7-5-4-6-8-16;1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22;1-9(13(16)17)7-11-8-14-12(15-11)10-5-3-2-4-6-10;1-5(7(10)11-2)3-6(9)4-8;8-7(9)6-4-2-1-3-5-6;/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,26,30)(H,27,28);3-6H,1-2H3;2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17);5H,3-4H2,1-2H3;1-5H,(H3,8,9);1H/t;;9-;5-;;/m..00../s1.
What are the key properties of benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride?
benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride has a molecular weight of 1430.59 g/mol, XLogP of 14.62, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidamide;(2R)-4-(3-chloro-4-propan-2-yloxyphenyl)-N-methyl-4-oxo-2-[(2-phenyl-1H-imidazol-5-yl)methyl]butanamide;methyl (2S)-5-bromo-2-methyl-4-oxopentanoate;(2S)-2-methyl-3-(2-phenyl-1H-imidazol-5-yl)propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate;hydrochloride is sourced from PubChem (CID 158139436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).