(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide

C28H36F2N4O3 — CID 140540865

IUPAC(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide
SMILESCOC(CC[C@@H](N)CF)C(=O)N[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(O)c1)C(C)(C)C
InChIInChI=1S/C28H36F2N4O3/c1-28(2,3)25(33-27(36)24(37-4)12-11-21(31)15-29)26-32-23(19-8-6-9-20(30)14-19)17-34(26)16-18-7-5-10-22(35)13-18/h5-10,13-14,17,21,24-25,35H,11-12,15-16,31H2,1-4H3,(H,33,36)/t21-,24?,25+/m1/s1
InChIKeyQOCBQXDIACZBFN-PIHPCUNDSA-N
MW514.62 g/mol
LogP4.74
Rot. Bonds11

About (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide

(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide (PubChem CID 140540865) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide.

Molecular Properties

Compound Name(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide
PubChem CID140540865
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide
SMILESCOC(CC[C@@H](N)CF)C(=O)N[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(O)c1)C(C)(C)C
InChIInChI=1S/C28H36F2N4O3/c1-28(2,3)25(33-27(36)24(37-4)12-11-21(31)15-29)26-32-23(19-8-6-9-20(30)14-19)17-34(26)16-18-7-5-10-22(35)13-18/h5-10,13-14,17,21,24-25,35H,11-12,15-16,31H2,1-4H3,(H,33,36)/t21-,24?,25+/m1/s1
InChIKeyQOCBQXDIACZBFN-PIHPCUNDSA-N
XLogP4.74
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide?
The IUPAC name of (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide (CID 140540865) is (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide.
What is the SMILES notation for (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide?
The canonical SMILES for (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide is COC(CC[C@@H](N)CF)C(=O)N[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1cccc(O)c1)C(C)(C)C.
What is the InChIKey of (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide?
The InChIKey is QOCBQXDIACZBFN-PIHPCUNDSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-28(2,3)25(33-27(36)24(37-4)12-11-21(31)15-29)26-32-23(19-8-6-9-20(30)14-19)17-34(26)16-18-7-5-10-22(35)13-18/h5-10,13-14,17,21,24-25,35H,11-12,15-16,31H2,1-4H3,(H,33,36)/t21-,24?,25+/m1/s1.
What are the key properties of (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide?
(5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide has a molecular weight of 514.62 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-amino-6-fluoro-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyhexanamide is sourced from PubChem (CID 140540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).