benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate

C31H35FN4O2 — CID 59140383

IUPACbenzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate
SMILESCCC(C)(C)Cc1cnc(C(C)(Cc2ccc(-c3ccc(F)cn3)cc2)NC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C31H35FN4O2/c1-5-30(2,3)18-26-20-34-28(35-26)31(4,36-29(37)38-21-23-9-7-6-8-10-23)17-22-11-13-24(14-12-22)27-16-15-25(32)19-33-27/h6-16,19-20H,5,17-18,21H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyZPFCYUMSXDTNRN-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.97
Rot. Bonds10

About benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate

benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate (PubChem CID 59140383) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate
PubChem CID59140383
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Namebenzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate
SMILESCCC(C)(C)Cc1cnc(C(C)(Cc2ccc(-c3ccc(F)cn3)cc2)NC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C31H35FN4O2/c1-5-30(2,3)18-26-20-34-28(35-26)31(4,36-29(37)38-21-23-9-7-6-8-10-23)17-22-11-13-24(14-12-22)27-16-15-25(32)19-33-27/h6-16,19-20H,5,17-18,21H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyZPFCYUMSXDTNRN-UHFFFAOYSA-N
XLogP6.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate (CID 59140383) is benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate is CCC(C)(C)Cc1cnc(C(C)(Cc2ccc(-c3ccc(F)cn3)cc2)NC(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate?
The InChIKey is ZPFCYUMSXDTNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-5-30(2,3)18-26-20-34-28(35-26)31(4,36-29(37)38-21-23-9-7-6-8-10-23)17-22-11-13-24(14-12-22)27-16-15-25(32)19-33-27/h6-16,19-20H,5,17-18,21H2,1-4H3,(H,34,35)(H,36,37).
What are the key properties of benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate?
benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate has a molecular weight of 514.65 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]-1-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 59140383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).