tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate

C29H35Cl2FN4O2 — CID 46908365

IUPACtert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35Cl2FN4O2/c1-28(2,3)38-27(37)35-14-12-21(13-15-35)33-18-26-34-17-25(36(26)22-9-7-20(32)8-10-22)29(4,5)19-6-11-23(30)24(31)16-19/h6-11,16-17,21,33H,12-15,18H2,1-5H3
InChIKeyIMKMOJRZASOASZ-UHFFFAOYSA-N
MW561.53 g/mol
LogP7.13
Rot. Bonds6

About tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate (PubChem CID 46908365) has the molecular formula C29H35Cl2FN4O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
PubChem CID46908365
Molecular FormulaC29H35Cl2FN4O2
Molecular Weight561.53 g/mol
Exact Mass560.21
IUPAC Nametert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35Cl2FN4O2/c1-28(2,3)38-27(37)35-14-12-21(13-15-35)33-18-26-34-17-25(36(26)22-9-7-20(32)8-10-22)29(4,5)19-6-11-23(30)24(31)16-19/h6-11,16-17,21,33H,12-15,18H2,1-5H3
InChIKeyIMKMOJRZASOASZ-UHFFFAOYSA-N
XLogP7.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-t-Butoxycarbonyl-4-piperidinyl)-4-(4-fluorophenyl)-5-(2-chloro-4-pyridinyl)imidazole
CID 22005501
1-[2-(3,4-Dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567263
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(1-methylimidazol-4-yl)ethylamino]butyl]urea
CID 23567420
tert-butyl N-[(2R)-3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]-2-fluoropropyl]carbamate
CID 57976578
Tert-butyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66739865
2-(chloromethyl)-5-(2-(3,4-dichlorophenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazole
CID 66740004
N-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methyl]-1-methylsulfonylpiperidin-4-amine
CID 66740072
tert-butyl 4-((5-(2-(3,4-dichlorophenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazol-2-yl)methoxy)piperidine-1-carboxylate
CID 66740166
4-[5-[2-(3,4-Dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-1-methylsulfonylpiperidine
CID 66740544
4-((5-(2-(3,4-Dichlorophenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazol-2-yl)methoxy)piperidine
CID 66740756
4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 66740995
4-(4-(3-chloro-4-fluorophenyl)-1-(2-(dimethylamino)ethyl)-1H-imidazol-2-yl)piperidine-1-carboxylic acid tert-butyl ester
CID 67264782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate (CID 46908365) is tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is IMKMOJRZASOASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2FN4O2/c1-28(2,3)38-27(37)35-14-12-21(13-15-35)33-18-26-34-17-25(36(26)22-9-7-20(32)8-10-22)29(4,5)19-6-11-23(30)24(31)16-19/h6-11,16-17,21,33H,12-15,18H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 561.53 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 46908365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).