About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 129226783) has the molecular formula C30H40F3N5O2
and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide |
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| PubChem CID | 129226783 |
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| Molecular Formula | C30H40F3N5O2 |
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| Molecular Weight | 559.68 g/mol |
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| Exact Mass | 559.31 |
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| IUPAC Name | N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide |
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| SMILES | O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1 |
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| InChI | InChI=1S/C30H40F3N5O2/c31-30(32,33)25-14-5-4-13-24(25)27-20-26(36-38(27)23-11-2-3-12-23)29(40)35-22(15-18-37-16-6-1-7-17-37)19-28(39)34-21-9-8-10-21/h4-5,13-14,20-23H,1-3,6-12,15-19H2,(H,34,39)(H,35,40)/t22-/m0/s1 |
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| InChIKey | NAGUEUKJCZDABQ-QFIPXVFZSA-N |
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| XLogP | 5.72 |
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| TPSA | 79.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.68 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 129226783) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is NAGUEUKJCZDABQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40F3N5O2/c31-30(32,33)25-14-5-4-13-24(25)27-20-26(36-38(27)23-11-2-3-12-23)29(40)35-22(15-18-37-16-6-1-7-17-37)19-28(39)34-21-9-8-10-21/h4-5,13-14,20-23H,1-3,6-12,15-19H2,(H,34,39)(H,35,40)/t22-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 129226783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).