About benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate
benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate (PubChem CID 15549023) has the molecular formula C34H32F3N5O2
and a molecular weight of 599.66 g/mol. Its IUPAC name is benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate |
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| PubChem CID | 15549023 |
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| Molecular Formula | C34H32F3N5O2 |
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| Molecular Weight | 599.66 g/mol |
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| Exact Mass | 599.25 |
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| IUPAC Name | benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate |
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| SMILES | C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(CCNC(=O)OCc3ccccc3)n2C)ccn1)c1ccccc1 |
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| InChI | InChI=1S/C34H32F3N5O2/c1-23(25-12-7-4-8-13-25)40-29-21-27(16-18-38-29)32-31(26-14-9-15-28(20-26)34(35,36)37)41-30(42(32)2)17-19-39-33(43)44-22-24-10-5-3-6-11-24/h3-16,18,20-21,23H,17,19,22H2,1-2H3,(H,38,40)(H,39,43)/t23-/m0/s1 |
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| InChIKey | HTJUTWWJDUHIJS-QHCPKHFHSA-N |
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| XLogP | 7.81 |
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| TPSA | 81.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.66 |
| LogP ≤ 5 | 7.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate (CID 15549023) is benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate is C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(CCNC(=O)OCc3ccccc3)n2C)ccn1)c1ccccc1.
What is the InChIKey of benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate?
The InChIKey is HTJUTWWJDUHIJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H32F3N5O2/c1-23(25-12-7-4-8-13-25)40-29-21-27(16-18-38-29)32-31(26-14-9-15-28(20-26)34(35,36)37)41-30(42(32)2)17-19-39-33(43)44-22-24-10-5-3-6-11-24/h3-16,18,20-21,23H,17,19,22H2,1-2H3,(H,38,40)(H,39,43)/t23-/m0/s1.
What are the key properties of benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate?
benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate has a molecular weight of 599.66 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 15549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).