N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide

C28H37FN6O — CID 71215407

IUPACN-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide
SMILESCC(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H](F)CN)C(=O)N1CCNCC1
InChIInChI=1S/C28H37FN6O/c1-21(2)26(35(19-24(29)17-30)28(36)33-15-13-31-14-16-33)27-32-25(23-11-7-4-8-12-23)20-34(27)18-22-9-5-3-6-10-22/h3-12,20-21,24,26,31H,13-19,30H2,1-2H3/t24-,26-/m1/s1
InChIKeyKUQRSCJRZLNMCR-AOYPEHQESA-N
MW492.64 g/mol
LogP3.92
Rot. Bonds9

About N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide

N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide (PubChem CID 71215407) has the molecular formula C28H37FN6O and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide
PubChem CID71215407
Molecular FormulaC28H37FN6O
Molecular Weight492.64 g/mol
Exact Mass492.30
IUPAC NameN-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide
SMILESCC(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H](F)CN)C(=O)N1CCNCC1
InChIInChI=1S/C28H37FN6O/c1-21(2)26(35(19-24(29)17-30)28(36)33-15-13-31-14-16-33)27-32-25(23-11-7-4-8-12-23)20-34(27)18-22-9-5-3-6-10-22/h3-12,20-21,24,26,31H,13-19,30H2,1-2H3/t24-,26-/m1/s1
InChIKeyKUQRSCJRZLNMCR-AOYPEHQESA-N
XLogP3.92
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide (CID 71215407) is N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide is CC(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H](F)CN)C(=O)N1CCNCC1.
What is the InChIKey of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide?
The InChIKey is KUQRSCJRZLNMCR-AOYPEHQESA-N. The full InChI is InChI=1S/C28H37FN6O/c1-21(2)26(35(19-24(29)17-30)28(36)33-15-13-31-14-16-33)27-32-25(23-11-7-4-8-12-23)20-34(27)18-22-9-5-3-6-10-22/h3-12,20-21,24,26,31H,13-19,30H2,1-2H3/t24-,26-/m1/s1.
What are the key properties of N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide?
N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]piperazine-1-carboxamide is sourced from PubChem (CID 71215407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).