About (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
(1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510636) has the molecular formula C25H18ClF3N2O2
and a molecular weight of 470.88 g/mol. Its IUPAC name is (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
Molecular Properties
| Compound Name | (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide |
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| PubChem CID | 118510636 |
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| Molecular Formula | C25H18ClF3N2O2 |
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| Molecular Weight | 470.88 g/mol |
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| Exact Mass | 470.10 |
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| IUPAC Name | (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide |
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| SMILES | O=C(Nc1ccc(-c2ccccc2)c(Cl)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2 |
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| InChI | InChI=1S/C25H18ClF3N2O2/c26-17-13-15(9-10-16(17)14-5-2-1-3-6-14)30-24(32)23-20-12-11-19(33-20)22(23)18-7-4-8-21(31-18)25(27,28)29/h1-10,13,19-20H,11-12H2,(H,30,32)/t19-,20+/m0/s1 |
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| InChIKey | NZQVUPGRTVXVIB-VQTJNVASSA-N |
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| XLogP | 6.37 |
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| TPSA | 51.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 470.88 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510636) is (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2)c(Cl)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is NZQVUPGRTVXVIB-VQTJNVASSA-N. The full InChI is InChI=1S/C25H18ClF3N2O2/c26-17-13-15(9-10-16(17)14-5-2-1-3-6-14)30-24(32)23-20-12-11-19(33-20)22(23)18-7-4-8-21(31-18)25(27,28)29/h1-10,13,19-20H,11-12H2,(H,30,32)/t19-,20+/m0/s1.
What are the key properties of (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 470.88 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).