[4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid

C33H35BrClFN4O7 — CID 138732772

IUPAC[4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
SMILESCOc1ccc(CNC(=O)c2cc([C@@H](CO)N3C(=O)C(CC(C)(C)C)(c4ccc(Br)cc4F)N=C3NC(=O)O)ccc2Cl)c(OC)c1
InChIInChI=1S/C33H35BrClFN4O7/c1-32(2,3)17-33(23-10-8-20(34)13-25(23)36)29(43)40(30(39-33)38-31(44)45)26(16-41)18-7-11-24(35)22(12-18)28(42)37-15-19-6-9-21(46-4)14-27(19)47-5/h6-14,26,41H,15-17H2,1-5H3,(H,37,42)(H,38,39)(H,44,45)/t26-,33?/m1/s1
InChIKeyFKEPAFUYWKFRRT-UOQVMRJOSA-N
MW734.02 g/mol
LogP6.02
Rot. Bonds10

About [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid

[4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (PubChem CID 138732772) has the molecular formula C33H35BrClFN4O7 and a molecular weight of 734.02 g/mol. Its IUPAC name is [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
PubChem CID138732772
Molecular FormulaC33H35BrClFN4O7
Molecular Weight734.02 g/mol
Exact Mass732.14
IUPAC Name[4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
SMILESCOc1ccc(CNC(=O)c2cc([C@@H](CO)N3C(=O)C(CC(C)(C)C)(c4ccc(Br)cc4F)N=C3NC(=O)O)ccc2Cl)c(OC)c1
InChIInChI=1S/C33H35BrClFN4O7/c1-32(2,3)17-33(23-10-8-20(34)13-25(23)36)29(43)40(30(39-33)38-31(44)45)26(16-41)18-7-11-24(35)22(12-18)28(42)37-15-19-6-9-21(46-4)14-27(19)47-5/h6-14,26,41H,15-17H2,1-5H3,(H,37,42)(H,38,39)(H,44,45)/t26-,33?/m1/s1
InChIKeyFKEPAFUYWKFRRT-UOQVMRJOSA-N
XLogP6.02
TPSA149.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.02
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid with MolForge

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Related Compounds

6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 46291486
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-methylpyridine-2-carboxamide
CID 146080495
4-bromo-N-(2-chloro-5-methoxyphenyl)-2-methoxybenzamide
CID 78987859
1-(4-chlorophenyl)-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 110774913
N-(4-bromo-2-fluorophenyl)-2,4-dimethoxybenzamide
CID 1154183
3-(2-chloro-6-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46590142
2-chloro-5-(diethylsulfamoyl)-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 46387538
[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-5-(cyclopropylamino)-5-oxopentyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
CID 174231692
N-[(5-bromo-2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 103792636
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155
5-bromo-2-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956852

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The IUPAC name of [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid (CID 138732772) is [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid.
What is the SMILES notation for [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The canonical SMILES for [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid is COc1ccc(CNC(=O)c2cc([C@@H](CO)N3C(=O)C(CC(C)(C)C)(c4ccc(Br)cc4F)N=C3NC(=O)O)ccc2Cl)c(OC)c1.
What is the InChIKey of [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
The InChIKey is FKEPAFUYWKFRRT-UOQVMRJOSA-N. The full InChI is InChI=1S/C33H35BrClFN4O7/c1-32(2,3)17-33(23-10-8-20(34)13-25(23)36)29(43)40(30(39-33)38-31(44)45)26(16-41)18-7-11-24(35)22(12-18)28(42)37-15-19-6-9-21(46-4)14-27(19)47-5/h6-14,26,41H,15-17H2,1-5H3,(H,37,42)(H,38,39)(H,44,45)/t26-,33?/m1/s1.
What are the key properties of [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid?
[4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid has a molecular weight of 734.02 g/mol, XLogP of 6.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-fluorophenyl)-1-[(1S)-1-[4-chloro-3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid is sourced from PubChem (CID 138732772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).