tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate

C29H30Cl2FN5O3 — CID 123236388

IUPACtert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1cccc(Cl)c1F
InChIInChI=1S/C29H30Cl2FN5O3/c1-29(2,3)40-22(38)14-17-12-13-18(30)15-21(17)37-25(19-10-7-11-20(31)23(19)32)24(27-35-36-28(33)39-27)34-26(37)16-8-5-4-6-9-16/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3,(H2,33,36)
InChIKeyDKRJCAGKJBNIHT-UHFFFAOYSA-N
MW586.50 g/mol
LogP7.55
Rot. Bonds6

About tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate

tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate (PubChem CID 123236388) has the molecular formula C29H30Cl2FN5O3 and a molecular weight of 586.50 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate
PubChem CID123236388
Molecular FormulaC29H30Cl2FN5O3
Molecular Weight586.50 g/mol
Exact Mass585.17
IUPAC Nametert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1cccc(Cl)c1F
InChIInChI=1S/C29H30Cl2FN5O3/c1-29(2,3)40-22(38)14-17-12-13-18(30)15-21(17)37-25(19-10-7-11-20(31)23(19)32)24(27-35-36-28(33)39-27)34-26(37)16-8-5-4-6-9-16/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3,(H2,33,36)
InChIKeyDKRJCAGKJBNIHT-UHFFFAOYSA-N
XLogP7.55
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]-3,3-dimethylbutanamide
CID 142789828
2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)imidazol-1-yl]phenyl]acetic acid
CID 67954203
2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chloro-3-fluorophenyl]-N-phenylacetamide
CID 67954180
5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67031816
2-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-6-methylbenzamide
CID 175273459
1-[2-(acetamidomethyl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid
CID 67031990
5-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-2H-tetrazole
CID 67032499
N-butyl-2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]acetamide
CID 175273399
5-(4-chloro-2-fluorophenyl)-2-cyclohexyl-3-methylimidazol-4-amine
CID 114859800
tert-butyl N-[(3R)-7-(5-amino-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164873969
N-[2-[4-chloro-2-[5-(3-chloro-4-fluorophenyl)-2-cyclohexyl-4-(2H-tetrazol-5-yl)imidazol-1-yl]phenyl]-3-pyridinyl]-N-methylacetamide
CID 174651929
2-[5-[5-chloro-2-[(dimethylamino)methyl]phenyl]-1-(3-chloro-2-fluorophenyl)-2-phenylimidazol-4-yl]benzamide
CID 174651857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate (CID 123236388) is tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(Cl)cc1-n1c(C2CCCCC2)nc(-c2nnc(N)o2)c1-c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate?
The InChIKey is DKRJCAGKJBNIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O3/c1-29(2,3)40-22(38)14-17-12-13-18(30)15-21(17)37-25(19-10-7-11-20(31)23(19)32)24(27-35-36-28(33)39-27)34-26(37)16-8-5-4-6-9-16/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3,(H2,33,36).
What are the key properties of tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate?
tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate has a molecular weight of 586.50 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-2-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chlorophenyl]acetate is sourced from PubChem (CID 123236388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).